(2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid

C62H92N10O14 — CID 163426189

About (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid

(2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid (PubChem CID 163426189) has the molecular formula C62H92N10O14 and a molecular weight of 1201.47 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid
• PubChem CID: 163426189
• Molecular Formula: C62H92N10O14
• Molecular Weight: 1201.47 g/mol
• Exact Mass: 1200.68
• IUPAC Name: (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)c1cccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)c1)C(C)C
• InChI: InChI=1S/C62H92N10O14/c1-11-39(6)54(47(85-9)35-51(76)71-32-20-26-46(71)55(86-10)40(7)56(77)65-36-43(61(82)83)33-41-21-14-12-15-22-41)70(8)60(81)53(38(4)5)69-57(78)42-23-18-24-44(34-42)66-58(79)45(25-19-30-64-62(63)84)67-59(80)52(37(2)3)68-48(73)27-16-13-17-31-72-49(74)28-29-50(72)75/h12,14-15,18,21-24,28-29,34,37-40,43,45-47,52-55H,11,13,16-17,19-20,25-27,30-33,35-36H2,1-10H3,(H,65,77)(H,66,79)(H,67,80)(H,68,73)(H,69,78)(H,82,83)(H3,63,64,84)/t39-,40+,43+,45-,46-,47?,52-,53-,54-,55+/m0/s1
• InChIKey: AMSKYYBIIQWXSJ-LYCANQTOSA-N
• XLogP: 3.92
• TPSA: 334.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.47
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid (CID 163426189) is (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)c1cccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)c1)C(C)C.

What is the InChIKey of (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid?

The InChIKey is AMSKYYBIIQWXSJ-LYCANQTOSA-N. The full InChI is InChI=1S/C62H92N10O14/c1-11-39(6)54(47(85-9)35-51(76)71-32-20-26-46(71)55(86-10)40(7)56(77)65-36-43(61(82)83)33-41-21-14-12-15-22-41)70(8)60(81)53(38(4)5)69-57(78)42-23-18-24-44(34-42)66-58(79)45(25-19-30-64-62(63)84)67-59(80)52(37(2)3)68-48(73)27-16-13-17-31-72-49(74)28-29-50(72)75/h12,14-15,18,21-24,28-29,34,37-40,43,45-47,52-55H,11,13,16-17,19-20,25-27,30-33,35-36H2,1-10H3,(H,65,77)(H,66,79)(H,67,80)(H,68,73)(H,69,78)(H,82,83)(H3,63,64,84)/t39-,40+,43+,45-,46-,47?,52-,53-,54-,55+/m0/s1.

What are the key properties of (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid?

(2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 1201.47 g/mol, XLogP of 3.92, 36 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-3-[[(2R,3R)-3-[(2S)-1-[(4S,5S)-4-[[(2S)-2-[[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 163426189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).