(3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide

C68H90ClN21O14 — CID 25089499

About (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide

(3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide (PubChem CID 25089499) has the molecular formula C68H90ClN21O14 and a molecular weight of 1461.05 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide
• PubChem CID: 25089499
• Molecular Formula: C68H90ClN21O14
• Molecular Weight: 1461.05 g/mol
• Exact Mass: 1459.67
• IUPAC Name: (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide
• SMILES: CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)N=[N+]=[N-])C(=O)N[C@H]1CCC(=O)N(C)CC(=O)NCC[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(CN)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C68H90ClN21O14/c1-37(2)28-48-61(98)81-47(67(104)90-27-9-14-54(90)66(103)86-53(34-70)58(71)95)23-26-76-56(93)36-89(4)57(94)22-21-46(60(97)79-45(59(96)82-48)13-8-25-77-68(72)73)80-65(102)52(33-55(92)87-88-74)85-64(101)51(32-41-10-7-24-75-35-41)84-63(100)50(30-39-16-19-44(69)20-17-39)83-62(99)49(78-38(3)91)31-40-15-18-42-11-5-6-12-43(42)29-40/h5-7,10-12,15-20,24,29,35,37,45-54H,8-9,13-14,21-23,25-28,30-34,36,70H2,1-4H3,(H2,71,95)(H,76,93)(H,78,91)(H,79,97)(H,80,102)(H,81,98)(H,82,96)(H,83,99)(H,84,100)(H,85,101)(H,86,103)(H4,72,73,77)/t45-,46+,47+,48+,49-,50-,51-,52+,53?,54+/m1/s1
• InChIKey: GGABYVYYCMBAAP-UMBZVRKTSA-N
• XLogP: -2.18
• TPSA: 543.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.05
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide?

The IUPAC name of (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide (CID 25089499) is (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide.

What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide?

The canonical SMILES for (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide is CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)N=[N+]=[N-])C(=O)N[C@H]1CCC(=O)N(C)CC(=O)NCC[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(CN)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide?

The InChIKey is GGABYVYYCMBAAP-UMBZVRKTSA-N. The full InChI is InChI=1S/C68H90ClN21O14/c1-37(2)28-48-61(98)81-47(67(104)90-27-9-14-54(90)66(103)86-53(34-70)58(71)95)23-26-76-56(93)36-89(4)57(94)22-21-46(60(97)79-45(59(96)82-48)13-8-25-77-68(72)73)80-65(102)52(33-55(92)87-88-74)85-64(101)51(32-41-10-7-24-75-35-41)84-63(100)50(30-39-16-19-44(69)20-17-39)83-62(99)49(78-38(3)91)31-40-15-18-42-11-5-6-12-43(42)29-40/h5-7,10-12,15-20,24,29,35,37,45-54H,8-9,13-14,21-23,25-28,30-34,36,70H2,1-4H3,(H2,71,95)(H,76,93)(H,78,91)(H,79,97)(H,80,102)(H,81,98)(H,82,96)(H,83,99)(H,84,100)(H,85,101)(H,86,103)(H4,72,73,77)/t45-,46+,47+,48+,49-,50-,51-,52+,53?,54+/m1/s1.

What are the key properties of (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide?

(3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide has a molecular weight of 1461.05 g/mol, XLogP of -2.18, 28 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(2R,5S,8S,18S)-2-[3-(diaminomethylideneamino)propyl]-8-[(2S)-2-[(1,3-diamino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]-14-methyl-5-(2-methylpropyl)-3,6,12,15,19-pentaoxo-1,4,7,11,14-pentazacyclononadec-18-yl]amino]-4-oxobutanoyl azide is sourced from PubChem (CID 25089499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).