N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide

C77H121N9O21 — CID 157452504

About N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide

N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide (PubChem CID 157452504) has the molecular formula C77H121N9O21 and a molecular weight of 1508.86 g/mol. Its IUPAC name is N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide
• PubChem CID: 157452504
• Molecular Formula: C77H121N9O21
• Molecular Weight: 1508.86 g/mol
• Exact Mass: 1507.87
• IUPAC Name: N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide
• SMILES: C#CCCC(=O)CCCOCC(=O)CC(CCCCNC(=O)COCCNC(=O)CCC#C)C(=O)NCCOCC(=O)NCCCC[C@H](NC(=O)COCCNC(=O)[C@H](CCCCNC(=O)COCCNC(=O)CCC#C)CC(=O)COCCCC(=O)CCC#C)C(=O)CCCOCC(=O)N[C@H](CC)CCC
• InChI: InChI=1S/C77H121N9O21/c1-7-13-29-63(87)31-23-44-101-53-65(89)51-60(27-17-20-37-78-71(94)55-104-47-40-81-69(92)35-15-9-3)76(99)83-42-49-106-57-73(96)80-39-22-19-33-67(68(91)34-25-46-103-58-74(97)85-62(12-6)26-11-5)86-75(98)59-107-50-43-84-77(100)61(52-66(90)54-102-45-24-32-64(88)30-14-8-2)28-18-21-38-79-72(95)56-105-48-41-82-70(93)36-16-10-4/h1-4,60-62,67H,11-59H2,5-6H3,(H,78,94)(H,79,95)(H,80,96)(H,81,92)(H,82,93)(H,83,99)(H,84,100)(H,85,97)(H,86,98)/t60?,61-,62-,67+/m1/s1
• InChIKey: RIPGKFPEAQQADH-SUSGMJOWSA-N
• XLogP: 2.46
• TPSA: 411.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 73
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.86
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide?

The IUPAC name of N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide (CID 157452504) is N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide.

What is the SMILES notation for N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide?

The canonical SMILES for N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide is C#CCCC(=O)CCCOCC(=O)CC(CCCCNC(=O)COCCNC(=O)CCC#C)C(=O)NCCOCC(=O)NCCCC[C@H](NC(=O)COCCNC(=O)[C@H](CCCCNC(=O)COCCNC(=O)CCC#C)CC(=O)COCCCC(=O)CCC#C)C(=O)CCCOCC(=O)N[C@H](CC)CCC.

What is the InChIKey of N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide?

The InChIKey is RIPGKFPEAQQADH-SUSGMJOWSA-N. The full InChI is InChI=1S/C77H121N9O21/c1-7-13-29-63(87)31-23-44-101-53-65(89)51-60(27-17-20-37-78-71(94)55-104-47-40-81-69(92)35-15-9-3)76(99)83-42-49-106-57-73(96)80-39-22-19-33-67(68(91)34-25-46-103-58-74(97)85-62(12-6)26-11-5)86-75(98)59-107-50-43-84-77(100)61(52-66(90)54-102-45-24-32-64(88)30-14-8-2)28-18-21-38-79-72(95)56-105-48-41-82-70(93)36-16-10-4/h1-4,60-62,67H,11-59H2,5-6H3,(H,78,94)(H,79,95)(H,80,96)(H,81,92)(H,82,93)(H,83,99)(H,84,100)(H,85,97)(H,86,98)/t60?,61-,62-,67+/m1/s1.

What are the key properties of N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide?

N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide has a molecular weight of 1508.86 g/mol, XLogP of 2.46, 73 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[(5S)-9-[2-[[(3R)-hexan-3-yl]amino]-2-oxoethoxy]-6-oxo-5-[[2-[2-[[(2R)-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanoyl]amino]ethoxy]acetyl]amino]nonyl]amino]-2-oxoethoxy]ethyl]-2-[2-oxo-3-(4-oxooct-7-ynoxy)propyl]-6-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 157452504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).