(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid

C30H50N6O7 — CID 145301861

About (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid

(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 145301861) has the molecular formula C30H50N6O7 and a molecular weight of 606.77 g/mol. Its IUPAC name is (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
• PubChem CID: 145301861
• Molecular Formula: C30H50N6O7
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.37
• IUPAC Name: (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCN(C)[C@H](C(=O)O)C(C)C)cc1
• InChI: InChI=1S/C30H50N6O7/c1-18(2)23(35-29(42)43-30(5,6)7)26(38)34-22(10-9-16-32-28(31)41)25(37)33-21-13-11-20(12-14-21)15-17-36(8)24(19(3)4)27(39)40/h11-14,18-19,22-24H,9-10,15-17H2,1-8H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)(H3,31,32,41)/t22-,23?,24-/m0/s1
• InChIKey: YZECRJRQSXSDQF-OTKIHZFJSA-N
• XLogP: 2.69
• TPSA: 192.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid (CID 145301861) is (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCN(C)[C@H](C(=O)O)C(C)C)cc1.

What is the InChIKey of (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?

The InChIKey is YZECRJRQSXSDQF-OTKIHZFJSA-N. The full InChI is InChI=1S/C30H50N6O7/c1-18(2)23(35-29(42)43-30(5,6)7)26(38)34-22(10-9-16-32-28(31)41)25(37)33-21-13-11-20(12-14-21)15-17-36(8)24(19(3)4)27(39)40/h11-14,18-19,22-24H,9-10,15-17H2,1-8H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)(H3,31,32,41)/t22-,23?,24-/m0/s1.

What are the key properties of (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid?

(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid has a molecular weight of 606.77 g/mol, XLogP of 2.69, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 145301861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).