[4-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C64H95N11O11 — CID 170025070

About [4-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 170025070) has the molecular formula C64H95N11O11 and a molecular weight of 1194.53 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 170025070
• Molecular Formula: C64H95N11O11
• Molecular Weight: 1194.53 g/mol
• Exact Mass: 1193.72
• IUPAC Name: [4-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)cc1)C(C)C
• InChI: InChI=1S/C64H95N11O11/c1-13-40(6)56(52(84-11)35-53(76)75-32-20-26-51(75)57(85-12)42(8)58(77)69-41(7)33-43-21-15-14-16-22-43)73(9)62(81)54(38(2)3)72-61(80)55(39(4)5)74(10)64(83)86-37-44-27-29-46(30-28-44)70-60(79)50(25-19-31-67-63(66)82)71-59(78)48(65)34-45-36-68-49-24-18-17-23-47(45)49/h14-18,21-24,27-30,36,38-42,48,50-52,54-57,68H,13,19-20,25-26,31-35,37,65H2,1-12H3,(H,69,77)(H,70,79)(H,71,78)(H,72,80)(H3,66,67,82)/t40-,41+,42+,48+,50-,51-,52+,54-,55-,56-,57+/m0/s1
• InChIKey: AZAYMVRHXWUDJJ-OVULAEPMSA-N
• XLogP: 6.01
• TPSA: 301.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1194.53
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 170025070) is [4-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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 AZAYMVRHXWUDJJ-OVULAEPMSA-N. The full InChI is InChI=1S/C64H95N11O11/c1-13-40(6)56(52(84-11)35-53(76)75-32-20-26-51(75)57(85-12)42(8)58(77)69-41(7)33-43-21-15-14-16-22-43)73(9)62(81)54(38(2)3)72-61(80)55(39(4)5)74(10)64(83)86-37-44-27-29-46(30-28-44)70-60(79)50(25-19-31-67-63(66)82)71-59(78)48(65)34-45-36-68-49-24-18-17-23-47(45)49/h14-18,21-24,27-30,36,38-42,48,50-52,54-57,68H,13,19-20,25-26,31-35,37,65H2,1-12H3,(H,69,77)(H,70,79)(H,71,78)(H,72,80)(H3,66,67,82)/t40-,41+,42+,48+,50-,51-,52+,54-,55-,56-,57+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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 1194.53 g/mol, XLogP of 6.01, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-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 170025070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).