(2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide

C89H112N28O12 — CID 90667095

About (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide

(2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide (PubChem CID 90667095) has the molecular formula C89H112N28O12 and a molecular weight of 1766.06 g/mol. Its IUPAC name is (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide
• PubChem CID: 90667095
• Molecular Formula: C89H112N28O12
• Molecular Weight: 1766.06 g/mol
• Exact Mass: 1764.90
• IUPAC Name: (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide
• SMILES: NC(=O)CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1
• InChI: InChI=1S/C89H112N28O12/c90-63(35-55-43-95-47-107-55)79(119)114-74(31-51-39-103-67-19-5-1-15-59(51)67)85(125)100-28-13-10-23-71(112-88(128)76(33-53-41-105-69-21-7-3-17-61(53)69)116-81(121)65(92)37-57-45-97-49-109-57)83(123)99-27-12-9-24-72(84(124)102-30-26-78(94)118)111-87(127)73(113-89(129)77(34-54-42-106-70-22-8-4-18-62(54)70)117-82(122)66(93)38-58-46-98-50-110-58)25-11-14-29-101-86(126)75(32-52-40-104-68-20-6-2-16-60(52)68)115-80(120)64(91)36-56-44-96-48-108-56/h1-8,15-22,39-50,63-66,71-77,103-106H,9-14,23-38,90-93H2,(H2,94,118)(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,123)(H,100,125)(H,101,126)(H,102,124)(H,111,127)(H,112,128)(H,113,129)(H,114,119)(H,115,120)(H,116,121)(H,117,122)/t63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-/m0/s1
• InChIKey: CJVUYUGHHGTDBN-FWYQCUJYSA-N
• XLogP: 0.30
• TPSA: 645.15 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.06
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide?

The IUPAC name of (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide (CID 90667095) is (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide?

The canonical SMILES for (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide is NC(=O)CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1.

What is the InChIKey of (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide?

The InChIKey is CJVUYUGHHGTDBN-FWYQCUJYSA-N. The full InChI is InChI=1S/C89H112N28O12/c90-63(35-55-43-95-47-107-55)79(119)114-74(31-51-39-103-67-19-5-1-15-59(51)67)85(125)100-28-13-10-23-71(112-88(128)76(33-53-41-105-69-21-7-3-17-61(53)69)116-81(121)65(92)37-57-45-97-49-109-57)83(123)99-27-12-9-24-72(84(124)102-30-26-78(94)118)111-87(127)73(113-89(129)77(34-54-42-106-70-22-8-4-18-62(54)70)117-82(122)66(93)38-58-46-98-50-110-58)25-11-14-29-101-86(126)75(32-52-40-104-68-20-6-2-16-60(52)68)115-80(120)64(91)36-56-44-96-48-108-56/h1-8,15-22,39-50,63-66,71-77,103-106H,9-14,23-38,90-93H2,(H2,94,118)(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,123)(H,100,125)(H,101,126)(H,102,124)(H,111,127)(H,112,128)(H,113,129)(H,114,119)(H,115,120)(H,116,121)(H,117,122)/t63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-/m0/s1.

What are the key properties of (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide?

(2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide has a molecular weight of 1766.06 g/mol, XLogP of 0.30, 52 rotatable bonds, 24 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanamide is sourced from PubChem (CID 90667095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).