(2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

C44H69N5O9 — CID 129139397

IUPAC(2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCC(=O)N(CCCNN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O)CCCNN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C44H69N5O9/c1-8-9-10-11-12-13-20-27-38(50)47(30-21-28-45-48(41(55)57-43(2,3)4)36(39(51)52)32-34-23-16-14-17-24-34)31-22-29-46-49(42(56)58-44(5,6)7)37(40(53)54)33-35-25-18-15-19-26-35/h14-19,23-26,36-37,45-46H,8-13,20-22,27-33H2,1-7H3,(H,51,52)(H,53,54)/t36-,37-/m0/s1
InChIKeyHKWVRDNKEJRUIW-BCRBLDSWSA-N
MW812.06 g/mol
LogP7.61
Rot. Bonds26

About (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 129139397) has the molecular formula C44H69N5O9 and a molecular weight of 812.06 g/mol. Its IUPAC name is (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
PubChem CID129139397
Molecular FormulaC44H69N5O9
Molecular Weight812.06 g/mol
Exact Mass811.51
IUPAC Name(2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCC(=O)N(CCCNN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O)CCCNN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C44H69N5O9/c1-8-9-10-11-12-13-20-27-38(50)47(30-21-28-45-48(41(55)57-43(2,3)4)36(39(51)52)32-34-23-16-14-17-24-34)31-22-29-46-49(42(56)58-44(5,6)7)37(40(53)54)33-35-25-18-15-19-26-35/h14-19,23-26,36-37,45-46H,8-13,20-22,27-33H2,1-7H3,(H,51,52)(H,53,54)/t36-,37-/m0/s1
InChIKeyHKWVRDNKEJRUIW-BCRBLDSWSA-N
XLogP7.61
TPSA178.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.06
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (CID 129139397) is (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is CCCCCCCCCC(=O)N(CCCNN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O)CCCNN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is HKWVRDNKEJRUIW-BCRBLDSWSA-N. The full InChI is InChI=1S/C44H69N5O9/c1-8-9-10-11-12-13-20-27-38(50)47(30-21-28-45-48(41(55)57-43(2,3)4)36(39(51)52)32-34-23-16-14-17-24-34)31-22-29-46-49(42(56)58-44(5,6)7)37(40(53)54)33-35-25-18-15-19-26-35/h14-19,23-26,36-37,45-46H,8-13,20-22,27-33H2,1-7H3,(H,51,52)(H,53,54)/t36-,37-/m0/s1.
What are the key properties of (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 812.06 g/mol, XLogP of 7.61, 26 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 129139397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).