[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate

C76H105N11O27 — CID 170414554

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate (PubChem CID 170414554) has the molecular formula C76H105N11O27 and a molecular weight of 1604.73 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate
• PubChem CID: 170414554
• Molecular Formula: C76H105N11O27
• Molecular Weight: 1604.73 g/mol
• Exact Mass: 1603.72
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCc2c3c(nc4cc5c(cc24)CCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@H]4O)cc1
• InChI: InChI=1S/C76H105N11O27/c1-100-21-22-102-25-26-104-29-30-106-33-34-108-37-38-110-41-42-111-40-39-109-36-35-107-32-31-105-28-27-103-24-23-101-19-15-64(88)78-16-3-2-5-59(83-65(89)13-18-86-67(91)11-12-68(86)92)71(94)80-47-66(90)84-60(6-4-17-79-75(77)98)72(95)82-53-9-7-51(8-10-53)49-114-76(99)81-46-56-54-43-52-14-20-112-63(52)45-61(54)85-69-57(56)48-87-62(69)44-55-58(73(87)96)50-113-74(97)70(55)93/h7-12,43-45,59-60,70,93H,2-6,13-42,46-50H2,1H3,(H,78,88)(H,80,94)(H,81,99)(H,82,95)(H,83,89)(H,84,90)(H3,77,79,98)/t59-,60-,70-/m0/s1
• InChIKey: LOKZDEHLJWVSLS-XWYBGZAQSA-N
• XLogP: 0.17
• TPSA: 477.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 59
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.73
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate (CID 170414554) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCc2c3c(nc4cc5c(cc24)CCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@H]4O)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate?

The InChIKey is LOKZDEHLJWVSLS-XWYBGZAQSA-N. The full InChI is InChI=1S/C76H105N11O27/c1-100-21-22-102-25-26-104-29-30-106-33-34-108-37-38-110-41-42-111-40-39-109-36-35-107-32-31-105-28-27-103-24-23-101-19-15-64(88)78-16-3-2-5-59(83-65(89)13-18-86-67(91)11-12-68(86)92)71(94)80-47-66(90)84-60(6-4-17-79-75(77)98)72(95)82-53-9-7-51(8-10-53)49-114-76(99)81-46-56-54-43-52-14-20-112-63(52)45-61(54)85-69-57(56)48-87-62(69)44-55-58(73(87)96)50-113-74(97)70(55)93/h7-12,43-45,59-60,70,93H,2-6,13-42,46-50H2,1H3,(H,78,88)(H,80,94)(H,81,99)(H,82,95)(H,83,89)(H,84,90)(H3,77,79,98)/t59-,60-,70-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate has a molecular weight of 1604.73 g/mol, XLogP of 0.17, 59 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[[(5S)-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methyl]carbamate is sourced from PubChem (CID 170414554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).