(2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid

C61H94N10O14 — CID 143366506

About (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid (PubChem CID 143366506) has the molecular formula C61H94N10O14 and a molecular weight of 1191.48 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid
• PubChem CID: 143366506
• Molecular Formula: C61H94N10O14
• Molecular Weight: 1191.48 g/mol
• Exact Mass: 1190.70
• IUPAC Name: (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)C(C)C(O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C61H94N10O14/c1-11-38(6)53(46(84-9)35-50(75)70-33-19-23-45(70)54(85-10)39(7)55(76)66-44(60(81)82)34-40-20-14-12-15-21-40)69(8)59(80)52(37(4)5)68-56(77)41-25-27-42(28-26-41)64-57(78)43(22-18-31-63-61(62)83)65-58(79)51(36(2)3)67-47(72)24-16-13-17-32-71-48(73)29-30-49(71)74/h12,14-15,20-21,25-28,36-39,43-46,51-55,66,76H,11,13,16-19,22-24,29-35H2,1-10H3,(H,64,78)(H,65,79)(H,67,72)(H,68,77)(H,81,82)(H3,62,63,83)/t38-,39?,43-,44-,45-,46+,51-,52-,53-,54+,55?/m0/s1
• InChIKey: LOAFQILSKQGJPB-HYKDRBCDSA-N
• XLogP: 3.69
• TPSA: 337.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid (CID 143366506) is (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)C(C)C(O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)C(C)C.

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

The InChIKey is LOAFQILSKQGJPB-HYKDRBCDSA-N. The full InChI is InChI=1S/C61H94N10O14/c1-11-38(6)53(46(84-9)35-50(75)70-33-19-23-45(70)54(85-10)39(7)55(76)66-44(60(81)82)34-40-20-14-12-15-21-40)69(8)59(80)52(37(4)5)68-56(77)41-25-27-42(28-26-41)64-57(78)43(22-18-31-63-61(62)83)65-58(79)51(36(2)3)67-47(72)24-16-13-17-32-71-48(73)29-30-49(71)74/h12,14-15,20-21,25-28,36-39,43-46,51-55,66,76H,11,13,16-19,22-24,29-35H2,1-10H3,(H,64,78)(H,65,79)(H,67,72)(H,68,77)(H,81,82)(H3,62,63,83)/t38-,39?,43-,44-,45-,46+,51-,52-,53-,54+,55?/m0/s1.

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

(2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid has a molecular weight of 1191.48 g/mol, XLogP of 3.69, 36 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-3-methoxy-2-methylpropyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 143366506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).