(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C59H95N9O11 — CID 165078502

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 165078502) has the molecular formula C59H95N9O11 and a molecular weight of 1106.46 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 165078502
• Molecular Formula: C59H95N9O11
• Molecular Weight: 1106.46 g/mol
• Exact Mass: 1105.72
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• 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](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](C)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C59H95N9O11/c1-15-38(8)51(47(78-13)34-48(69)68-31-20-24-46(68)52(79-14)40(10)54(71)64-45(58(75)76)33-42-21-17-16-18-22-42)67(12)57(74)49(36(4)5)65-56(73)50(37(6)7)66(11)32-29-41-25-27-43(28-26-41)62-55(72)44(23-19-30-61-59(60)77)63-53(70)39(9)35(2)3/h16-18,21-22,25-28,35-40,44-47,49-52H,15,19-20,23-24,29-34H2,1-14H3,(H,62,72)(H,63,70)(H,64,71)(H,65,73)(H,75,76)(H3,60,61,77)/t38-,39-,40+,44-,45-,46-,47+,49-,50-,51-,52+/m0/s1
• InChIKey: XLNVSJJBAOKGPZ-OSYCREJXSA-N
• XLogP: 5.22
• TPSA: 271.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1106.46
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 165078502) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid 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](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](C)C(C)C)cc1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is XLNVSJJBAOKGPZ-OSYCREJXSA-N. The full InChI is InChI=1S/C59H95N9O11/c1-15-38(8)51(47(78-13)34-48(69)68-31-20-24-46(68)52(79-14)40(10)54(71)64-45(58(75)76)33-42-21-17-16-18-22-42)67(12)57(74)49(36(4)5)65-56(73)50(37(6)7)66(11)32-29-41-25-27-43(28-26-41)62-55(72)44(23-19-30-61-59(60)77)63-53(70)39(9)35(2)3/h16-18,21-22,25-28,35-40,44-47,49-52H,15,19-20,23-24,29-34H2,1-14H3,(H,62,72)(H,63,70)(H,64,71)(H,65,73)(H,75,76)(H3,60,61,77)/t38-,39-,40+,44-,45-,46-,47+,49-,50-,51-,52+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1106.46 g/mol, XLogP of 5.22, 33 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 165078502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).