[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate

C75H96N14O12 — CID 163755186

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate (PubChem CID 163755186) has the molecular formula C75H96N14O12 and a molecular weight of 1385.68 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate
• PubChem CID: 163755186
• Molecular Formula: C75H96N14O12
• Molecular Weight: 1385.68 g/mol
• Exact Mass: 1384.73
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate
• SMILES: CCCC/N=C(\Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4C4=C(N=NC(CC)C4)c4ccccc43)C(C)C)cc2)cc1)c1c(N)c(N)nc2ccccc12
• InChI: InChI=1S/C75H96N14O12/c1-5-7-33-79-62(67-57-17-10-12-19-60(57)84-71(77)68(67)76)44-50-22-24-51(25-23-50)46-82-75(96)101-48-52-26-28-55(29-27-52)83-72(93)61(20-14-34-81-74(78)95)85-73(94)69(49(3)4)86-65(91)32-36-97-38-40-99-42-43-100-41-39-98-37-35-80-64(90)30-31-66(92)89-47-53-15-8-9-16-56(53)59-45-54(6-2)87-88-70(59)58-18-11-13-21-63(58)89/h8-13,15-19,21-29,49,54,61,69H,5-7,14,20,30-48,76H2,1-4H3,(H2,77,84)(H,80,90)(H,82,96)(H,83,93)(H,85,94)(H,86,91)(H3,78,81,95)/b79-62+/t54?,61-,69-/m0/s1
• InChIKey: NXAUDGWADAWJLL-QZUAYCMDSA-N
• XLogP: 9.07
• TPSA: 369.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1385.68
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate (CID 163755186) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate is CCCC/N=C(\Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4C4=C(N=NC(CC)C4)c4ccccc43)C(C)C)cc2)cc1)c1c(N)c(N)nc2ccccc12.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate?

The InChIKey is NXAUDGWADAWJLL-QZUAYCMDSA-N. The full InChI is InChI=1S/C75H96N14O12/c1-5-7-33-79-62(67-57-17-10-12-19-60(57)84-71(77)68(67)76)44-50-22-24-51(25-23-50)46-82-75(96)101-48-52-26-28-55(29-27-52)83-72(93)61(20-14-34-81-74(78)95)85-73(94)69(49(3)4)86-65(91)32-36-97-38-40-99-42-43-100-41-39-98-37-35-80-64(90)30-31-66(92)89-47-53-15-8-9-16-56(53)59-45-54(6-2)87-88-70(59)58-18-11-13-21-63(58)89/h8-13,15-19,21-29,49,54,61,69H,5-7,14,20,30-48,76H2,1-4H3,(H2,77,84)(H,80,90)(H,82,96)(H,83,93)(H,85,94)(H,86,91)(H3,78,81,95)/b79-62+/t54?,61-,69-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate has a molecular weight of 1385.68 g/mol, XLogP of 9.07, 39 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(5-ethyl-3,4,15-triazatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2(7),3,8,10,12,16,18-octaen-15-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[2-butylimino-2-(2,3-diaminoquinolin-4-yl)ethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 163755186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).