[4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C61H101N9O12 — CID 175885071

About [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 175885071) has the molecular formula C61H101N9O12 and a molecular weight of 1152.53 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 175885071
• Molecular Formula: C61H101N9O12
• Molecular Weight: 1152.53 g/mol
• Exact Mass: 1151.76
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C[C@]1(O)C=CC=CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C61H101N9O12/c1-16-40(8)53(47(80-14)34-49(72)70-33-23-24-46(70)54(81-15)42(10)55(73)63-41(9)35-61(79)30-20-18-21-31-61)68(12)59(77)51(38(4)5)67-58(76)52(39(6)7)69(13)60(78)82-36-44-26-28-45(29-27-44)65-56(74)43(11)64-57(75)50(37(2)3)66-48(71)25-19-17-22-32-62/h18,20-21,26-30,37-43,46-47,50-54,79H,16-17,19,22-25,31-36,62H2,1-15H3,(H,63,73)(H,64,75)(H,65,74)(H,66,71)(H,67,76)/t40-,41+,42+,43-,46-,47+,50-,51-,52-,53-,54+,61-/m0/s1
• InChIKey: PDEUTRMVDSGZNL-SDXOBIOESA-N
• XLogP: 5.59
• TPSA: 280.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1152.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 175885071) is [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C[C@]1(O)C=CC=CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is PDEUTRMVDSGZNL-SDXOBIOESA-N. The full InChI is InChI=1S/C61H101N9O12/c1-16-40(8)53(47(80-14)34-49(72)70-33-23-24-46(70)54(81-15)42(10)55(73)63-41(9)35-61(79)30-20-18-21-31-61)68(12)59(77)51(38(4)5)67-58(76)52(39(6)7)69(13)60(78)82-36-44-26-28-45(29-27-44)65-56(74)43(11)64-57(75)50(37(2)3)66-48(71)25-19-17-22-32-62/h18,20-21,26-30,37-43,46-47,50-54,79H,16-17,19,22-25,31-36,62H2,1-15H3,(H,63,73)(H,64,75)(H,65,74)(H,66,71)(H,67,76)/t40-,41+,42+,43-,46-,47+,50-,51-,52-,53-,54+,61-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1152.53 g/mol, XLogP of 5.59, 33 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-[(1S)-1-hydroxycyclohexa-2,4-dien-1-yl]propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175885071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).