(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

C82H130N20O18 — CID 78225274

About (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 78225274) has the molecular formula C82H130N20O18 and a molecular weight of 1684.06 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 78225274
• Molecular Formula: C82H130N20O18
• Molecular Weight: 1684.06 g/mol
• Exact Mass: 1682.99
• IUPAC Name: (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCC/C=C\CCCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C82H130N20O18/c1-11-52(83)67(107)100-66(48(8)103)76(116)96-59(40-49-27-20-19-21-28-49)75(115)102-82(10)35-25-18-16-14-12-13-15-17-24-34-81(9,78(119)98-55(32-33-63(84)104)69(109)97-62(77(117)118)43-65(86)106)101-74(114)58(39-47(6)7)94-70(110)56(37-45(2)3)92-68(108)54(31-26-36-89-80(87)88)91-72(112)60(41-50-44-90-53-30-23-22-29-51(50)53)95-71(111)57(38-46(4)5)93-73(113)61(42-64(85)105)99-79(82)120/h12-13,19-23,27-30,44-48,52,54-62,66,80,89-90,103H,11,14-18,24-26,31-43,83,87-88H2,1-10H3,(H2,84,104)(H2,85,105)(H2,86,106)(H,91,112)(H,92,108)(H,93,113)(H,94,110)(H,95,111)(H,96,116)(H,97,109)(H,98,119)(H,99,120)(H,100,107)(H,101,114)(H,102,115)(H,117,118)/b13-12-/t48-,52+,54+,55+,56+,57+,58+,59+,60+,61+,62+,66+,81+,82-/m1/s1
• InChIKey: PCCNXJIPUVDTBJ-YKTBFUTFSA-N
• XLogP: -1.44
• TPSA: 641.88 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.06
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (CID 78225274) is (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCC/C=C\CCCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is PCCNXJIPUVDTBJ-YKTBFUTFSA-N. The full InChI is InChI=1S/C82H130N20O18/c1-11-52(83)67(107)100-66(48(8)103)76(116)96-59(40-49-27-20-19-21-28-49)75(115)102-82(10)35-25-18-16-14-12-13-15-17-24-34-81(9,78(119)98-55(32-33-63(84)104)69(109)97-62(77(117)118)43-65(86)106)101-74(114)58(39-47(6)7)94-70(110)56(37-45(2)3)92-68(108)54(31-26-36-89-80(87)88)91-72(112)60(41-50-44-90-53-30-23-22-29-51(50)53)95-71(111)57(38-46(4)5)93-73(113)61(42-64(85)105)99-79(82)120/h12-13,19-23,27-30,44-48,52,54-62,66,80,89-90,103H,11,14-18,24-26,31-43,83,87-88H2,1-10H3,(H2,84,104)(H2,85,105)(H2,86,106)(H,91,112)(H,92,108)(H,93,113)(H,94,110)(H,95,111)(H,96,116)(H,97,109)(H,98,119)(H,99,120)(H,100,107)(H,101,114)(H,102,115)(H,117,118)/b13-12-/t48-,52+,54+,55+,56+,57+,58+,59+,60+,61+,62+,66+,81+,82-/m1/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1684.06 g/mol, XLogP of -1.44, 35 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,5S,8S,11S,14S,17S,20S,25E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-2-(2-amino-2-oxoethyl)-11-[3-(diaminomethylamino)propyl]-8-(1H-indol-3-ylmethyl)-20,32-dimethyl-5,14,17-tris(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-25-ene-20-carbonyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 78225274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).