[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate

C64H105N9O14 — CID 126624507

About [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate

[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate (PubChem CID 126624507) has the molecular formula C64H105N9O14 and a molecular weight of 1224.59 g/mol. Its IUPAC name is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate
• PubChem CID: 126624507
• Molecular Formula: C64H105N9O14
• Molecular Weight: 1224.59 g/mol
• Exact Mass: 1223.78
• IUPAC Name: [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate
• 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@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)COC(C)(C)COC(C)(C)CCNC(=O)OCc1ccc(NC(=O)CCCCNC(N)=O)cc1)C(C)C
• InChI: InChI=1S/C64H105N9O14/c1-17-42(6)55(49(83-15)36-51(75)73-35-23-26-48(73)57(84-16)43(7)58(78)68-44(8)56(77)46-24-19-18-20-25-46)72(14)60(80)53(40(2)3)70-59(79)54(41(4)5)71(13)52(76)38-86-64(11,12)39-87-63(9,10)32-34-67-62(82)85-37-45-28-30-47(31-29-45)69-50(74)27-21-22-33-66-61(65)81/h18-20,24-25,28-31,40-44,48-49,53-57,77H,17,21-23,26-27,32-39H2,1-16H3,(H,67,82)(H,68,78)(H,69,74)(H,70,79)(H3,65,66,81)/t42-,43+,44+,48-,49+,53-,54-,55-,56+,57+/m0/s1
• InChIKey: SIKLIIKATIXBIZ-DPSURXBVSA-N
• XLogP: 6.45
• TPSA: 298.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.59
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate?

The IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate (CID 126624507) is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate.

What is the SMILES notation for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate?

The canonical SMILES for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate 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@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)COC(C)(C)COC(C)(C)CCNC(=O)OCc1ccc(NC(=O)CCCCNC(N)=O)cc1)C(C)C.

What is the InChIKey of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate?

The InChIKey is SIKLIIKATIXBIZ-DPSURXBVSA-N. The full InChI is InChI=1S/C64H105N9O14/c1-17-42(6)55(49(83-15)36-51(75)73-35-23-26-48(73)57(84-16)43(7)58(78)68-44(8)56(77)46-24-19-18-20-25-46)72(14)60(80)53(40(2)3)70-59(79)54(41(4)5)71(13)52(76)38-86-64(11,12)39-87-63(9,10)32-34-67-62(82)85-37-45-28-30-47(31-29-45)69-50(74)27-21-22-33-66-61(65)81/h18-20,24-25,28-31,40-44,48-49,53-57,77H,17,21-23,26-27,32-39H2,1-16H3,(H,67,82)(H,68,78)(H,69,74)(H,70,79)(H3,65,66,81)/t42-,43+,44+,48-,49+,53-,54-,55-,56+,57+/m0/s1.

What are the key properties of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate?

[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate has a molecular weight of 1224.59 g/mol, XLogP of 6.45, 37 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[3-[2-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-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]-methylamino]-2-oxoethoxy]-2-methylpropoxy]-3-methylbutyl]carbamate is sourced from PubChem (CID 126624507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).