(2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate

C135H219N19O33S2 — CID 161301108

About (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate

(2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate (PubChem CID 161301108) has the molecular formula C135H219N19O33S2 and a molecular weight of 2700.47 g/mol. Its IUPAC name is (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate
• PubChem CID: 161301108
• Molecular Formula: C135H219N19O33S2
• Molecular Weight: 2700.47 g/mol
• Exact Mass: 2698.55
• IUPAC Name: (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate
• SMILES: CC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)C[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)CCC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)C[C@@H](CC(C)C)C(=O)O.CC(C)(C)OC(=O)CCCOCCOCCNC(=O)CN1CCN(CC(=O)CCCOCCOCCN)CCN(CC(=O)CCCOCCOCCNC(=O)OC(C)(C)C)CCN(CC(=O)NCCOCCOCCN)CC1
• InChI: InChI=1S/C82H116N10O17S2.C53H103N9O16/c1-46(2)40-56(75(99)100)44-67(95)63(26-23-39-86-77(84)91-111(104,105)73-50(6)48(4)71-60(52(73)8)35-37-82(18,19)108-71)88-69(97)33-32-66(94)62(25-22-38-85-76(83)90-110(102,103)72-49(5)47(3)70-59(51(72)7)34-36-81(16,17)107-70)89-74(98)55(41-54-28-30-58(31-29-54)106-79(10,11)12)43-68(96)64(87-53(9)93)42-57-45-92(78(101)109-80(13,14)15)65-27-21-20-24-61(57)65;1-52(2,3)77-50(67)12-9-28-71-36-39-74-31-15-56-48(65)44-61-22-20-59(42-46(63)10-7-26-69-34-37-72-29-13-54)18-19-60(21-23-62(25-24-61)45-49(66)57-16-32-75-41-38-73-30-14-55)43-47(64)11-8-27-70-35-40-76-33-17-58-51(68)78-53(4,5)6/h20-21,24,27-31,45-46,55-56,62-64H,22-23,25-26,32-44H2,1-19H3,(H,87,93)(H,88,97)(H,89,98)(H,99,100)(H3,83,85,90)(H3,84,86,91);7-45,54-55H2,1-6H3,(H,56,65)(H,57,66)(H,58,68)/t55-,56-,62+,63+,64+;/m1./s1
• InChIKey: VHQBJIZYWMJGKR-RGZRCMQISA-N
• XLogP: 10.53
• TPSA: 699.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 79
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2700.47
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate?

The IUPAC name of (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate (CID 161301108) is (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate.

What is the SMILES notation for (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate?

The canonical SMILES for (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate is CC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)C[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)CCC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)C[C@@H](CC(C)C)C(=O)O.CC(C)(C)OC(=O)CCCOCCOCCNC(=O)CN1CCN(CC(=O)CCCOCCOCCN)CCN(CC(=O)CCCOCCOCCNC(=O)OC(C)(C)C)CCN(CC(=O)NCCOCCOCCN)CC1.

What is the InChIKey of (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate?

The InChIKey is VHQBJIZYWMJGKR-RGZRCMQISA-N. The full InChI is InChI=1S/C82H116N10O17S2.C53H103N9O16/c1-46(2)40-56(75(99)100)44-67(95)63(26-23-39-86-77(84)91-111(104,105)73-50(6)48(4)71-60(52(73)8)35-37-82(18,19)108-71)88-69(97)33-32-66(94)62(25-22-38-85-76(83)90-110(102,103)72-49(5)47(3)70-59(51(72)7)34-36-81(16,17)107-70)89-74(98)55(41-54-28-30-58(31-29-54)106-79(10,11)12)43-68(96)64(87-53(9)93)42-57-45-92(78(101)109-80(13,14)15)65-27-21-20-24-61(57)65;1-52(2,3)77-50(67)12-9-28-71-36-39-74-31-15-56-48(65)44-61-22-20-59(42-46(63)10-7-26-69-34-37-72-29-13-54)18-19-60(21-23-62(25-24-61)45-49(66)57-16-32-75-41-38-73-30-14-55)43-47(64)11-8-27-70-35-40-76-33-17-58-51(68)78-53(4,5)6/h20-21,24,27-31,45-46,55-56,62-64H,22-23,25-26,32-44H2,1-19H3,(H,87,93)(H,88,97)(H,89,98)(H,99,100)(H3,83,85,90)(H3,84,86,91);7-45,54-55H2,1-6H3,(H,56,65)(H,57,66)(H,58,68)/t55-,56-,62+,63+,64+;/m1./s1.

What are the key properties of (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate?

(2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate has a molecular weight of 2700.47 g/mol, XLogP of 10.53, 79 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(5S)-5-[[(2R,5S)-5-acetamido-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(2-methylpropyl)-4-oxooctanoic acid;tert-butyl 4-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-[5-[2-(2-aminoethoxy)ethoxy]-2-oxopentyl]-7-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 161301108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).