tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C67H72FN9O14 — CID 140771611

About tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 140771611) has the molecular formula C67H72FN9O14 and a molecular weight of 1246.36 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• PubChem CID: 140771611
• Molecular Formula: C67H72FN9O14
• Molecular Weight: 1246.36 g/mol
• Exact Mass: 1245.52
• IUPAC Name: tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)CC3
• InChI: InChI=1S/C67H72FN9O14/c1-7-67(88)46-27-52-60-43(32-77(52)62(84)45(46)35-89-64(67)86)59-48(24-23-38-36(2)47(68)28-49(74-60)58(38)59)72-53(78)22-15-25-69-54(79)30-71-61(83)50(26-37-16-9-8-10-17-37)73-55(80)31-70-56(81)33-76(6)63(85)51(29-57(82)91-66(3,4)5)75-65(87)90-34-44-41-20-13-11-18-39(41)40-19-12-14-21-42(40)44/h8-14,16-21,27-28,44,48,50-51,88H,7,15,22-26,29-35H2,1-6H3,(H,69,79)(H,70,81)(H,71,83)(H,72,78)(H,73,80)(H,75,87)/t48-,50-,51-,67-/m0/s1
• InChIKey: ADJQPZZSRFBMAC-ZQWLNLSPSA-N
• XLogP: 4.58
• TPSA: 311.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.36
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 140771611) is tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)CC3.

What is the InChIKey of tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The InChIKey is ADJQPZZSRFBMAC-ZQWLNLSPSA-N. The full InChI is InChI=1S/C67H72FN9O14/c1-7-67(88)46-27-52-60-43(32-77(52)62(84)45(46)35-89-64(67)86)59-48(24-23-38-36(2)47(68)28-49(74-60)58(38)59)72-53(78)22-15-25-69-54(79)30-71-61(83)50(26-37-16-9-8-10-17-37)73-55(80)31-70-56(81)33-76(6)63(85)51(29-57(82)91-66(3,4)5)75-65(87)90-34-44-41-20-13-11-18-39(41)40-19-12-14-21-42(40)44/h8-14,16-21,27-28,44,48,50-51,88H,7,15,22-26,29-35H2,1-6H3,(H,69,79)(H,70,81)(H,71,83)(H,72,78)(H,73,80)(H,75,87)/t48-,50-,51-,67-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 1246.36 g/mol, XLogP of 4.58, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 140771611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).