(2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C53H77N7O10 — CID 88573792

IUPAC(2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCCCCC(NC(=O)C(CCCC)NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)[C@H]1CCCC[C@@H]1Oc1ccccc1)C1CCCCC1)C(N)=O
InChIInChI=1S/C53H77N7O10/c1-4-7-28-41(48(54)63)58-50(65)42(29-8-5-2)56-45(61)32-55-52(67)47(62)40(20-6-3)57-51(66)43-31-38(69-34-35-21-12-9-13-22-35)33-60(43)53(68)46(36-23-14-10-15-24-36)59-49(64)39-27-18-19-30-44(39)70-37-25-16-11-17-26-37/h9,11-13,16-17,21-22,25-26,36,38-44,46H,4-8,10,14-15,18-20,23-24,27-34H2,1-3H3,(H2,54,63)(H,55,67)(H,56,61)(H,57,66)(H,58,65)(H,59,64)/t38-,39+,40?,41?,42?,43+,44+,46?/m1/s1
InChIKeyDLEYDSHMTLCAJP-QPNGCLSRSA-N
MW972.24 g/mol
LogP4.68
Rot. Bonds27

About (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 88573792) has the molecular formula C53H77N7O10 and a molecular weight of 972.24 g/mol. Its IUPAC name is (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID88573792
Molecular FormulaC53H77N7O10
Molecular Weight972.24 g/mol
Exact Mass971.57
IUPAC Name(2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCCCCC(NC(=O)C(CCCC)NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)[C@H]1CCCC[C@@H]1Oc1ccccc1)C1CCCCC1)C(N)=O
InChIInChI=1S/C53H77N7O10/c1-4-7-28-41(48(54)63)58-50(65)42(29-8-5-2)56-45(61)32-55-52(67)47(62)40(20-6-3)57-51(66)43-31-38(69-34-35-21-12-9-13-22-35)33-60(43)53(68)46(36-23-14-10-15-24-36)59-49(64)39-27-18-19-30-44(39)70-37-25-16-11-17-26-37/h9,11-13,16-17,21-22,25-26,36,38-44,46H,4-8,10,14-15,18-20,23-24,27-34H2,1-3H3,(H2,54,63)(H,55,67)(H,56,61)(H,57,66)(H,58,65)(H,59,64)/t38-,39+,40?,41?,42?,43+,44+,46?/m1/s1
InChIKeyDLEYDSHMTLCAJP-QPNGCLSRSA-N
XLogP4.68
TPSA244.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.24
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 88573792) is (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is CCCCC(NC(=O)C(CCCC)NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)[C@H]1CCCC[C@@H]1Oc1ccccc1)C1CCCCC1)C(N)=O.
What is the InChIKey of (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is DLEYDSHMTLCAJP-QPNGCLSRSA-N. The full InChI is InChI=1S/C53H77N7O10/c1-4-7-28-41(48(54)63)58-50(65)42(29-8-5-2)56-45(61)32-55-52(67)47(62)40(20-6-3)57-51(66)43-31-38(69-34-35-21-12-9-13-22-35)33-60(43)53(68)46(36-23-14-10-15-24-36)59-49(64)39-27-18-19-30-44(39)70-37-25-16-11-17-26-37/h9,11-13,16-17,21-22,25-26,36,38-44,46H,4-8,10,14-15,18-20,23-24,27-34H2,1-3H3,(H2,54,63)(H,55,67)(H,56,61)(H,57,66)(H,58,65)(H,59,64)/t38-,39+,40?,41?,42?,43+,44+,46?/m1/s1.
What are the key properties of (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
(2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 972.24 g/mol, XLogP of 4.68, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-[[(1S,2S)-2-phenoxycyclohexanecarbonyl]amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 88573792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).