(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C37H57N5O12 — CID 73354646

About (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 73354646) has the molecular formula C37H57N5O12 and a molecular weight of 763.89 g/mol. Its IUPAC name is (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 73354646
• Molecular Formula: C37H57N5O12
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.40
• IUPAC Name: (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H57N5O12/c1-21(2)18-26(40-34(50)27(20-23-12-10-9-11-13-23)42-36(52)54-37(5,6)7)33(49)39-24(14-16-29(43)44)31(47)38-25(15-17-30(45)46)32(48)41-28(19-22(3)4)35(51)53-8/h9-13,21-22,24-28H,14-20H2,1-8H3,(H,38,47)(H,39,49)(H,40,50)(H,41,48)(H,42,52)(H,43,44)(H,45,46)/t24-,25-,26+,27+,28+/m1/s1
• InChIKey: DLCLSCORHBVRJP-MASCHLQQSA-N
• XLogP: 2.06
• TPSA: 255.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 73354646) is (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DLCLSCORHBVRJP-MASCHLQQSA-N. The full InChI is InChI=1S/C37H57N5O12/c1-21(2)18-26(40-34(50)27(20-23-12-10-9-11-13-23)42-36(52)54-37(5,6)7)33(49)39-24(14-16-29(43)44)31(47)38-25(15-17-30(45)46)32(48)41-28(19-22(3)4)35(51)53-8/h9-13,21-22,24-28H,14-20H2,1-8H3,(H,38,47)(H,39,49)(H,40,50)(H,41,48)(H,42,52)(H,43,44)(H,45,46)/t24-,25-,26+,27+,28+/m1/s1.

What are the key properties of (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 763.89 g/mol, XLogP of 2.06, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 73354646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).