(2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C47H60N6O12 — CID 10819542

IUPAC(2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)OC1CCCCC1)C(=O)O)N(C)C(=O)[C@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C47H60N6O12/c1-3-4-27-39(41(55)49-38(43(57)58)29-40(54)65-36-24-15-8-16-25-36)52(2)42(56)37(50-45(59)62-30-33-18-9-5-10-19-33)26-17-28-53(47(61)64-32-35-22-13-7-14-23-35)44(48)51-46(60)63-31-34-20-11-6-12-21-34/h5-7,9-14,18-23,36-39H,3-4,8,15-17,24-32H2,1-2H3,(H,49,55)(H,50,59)(H,57,58)(H2,48,51,60)/t37-,38-,39-/m0/s1
InChIKeyNHTHSFMHDUXAGC-IGMOWHQGSA-N
MW901.03 g/mol
LogP6.20
Rot. Bonds22

About (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

(2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 10819542) has the molecular formula C47H60N6O12 and a molecular weight of 901.03 g/mol. Its IUPAC name is (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID10819542
Molecular FormulaC47H60N6O12
Molecular Weight901.03 g/mol
Exact Mass900.43
IUPAC Name(2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)OC1CCCCC1)C(=O)O)N(C)C(=O)[C@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C47H60N6O12/c1-3-4-27-39(41(55)49-38(43(57)58)29-40(54)65-36-24-15-8-16-25-36)52(2)42(56)37(50-45(59)62-30-33-18-9-5-10-19-33)26-17-28-53(47(61)64-32-35-22-13-7-14-23-35)44(48)51-46(60)63-31-34-20-11-6-12-21-34/h5-7,9-14,18-23,36-39H,3-4,8,15-17,24-32H2,1-2H3,(H,49,55)(H,50,59)(H,57,58)(H2,48,51,60)/t37-,38-,39-/m0/s1
InChIKeyNHTHSFMHDUXAGC-IGMOWHQGSA-N
XLogP6.20
TPSA245.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.03
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
CID 10701231
benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
(2S)-2-amino-5-[phenylmethoxycarbonyl-[N'-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]carbamimidoyl]amino]pentanoic acid
CID 70048657
benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10605804
(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 10763089
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
2-[[(2R)-1-[cyclohexyl(methyl)amino]-1,7-dioxo-7-phenylmethoxyheptan-2-yl]carbamoylamino]hexanoic acid
CID 174594927
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methoxyacetyl)amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
CID 10700281
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372

Frequently Asked Questions

What is the IUPAC name of (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 10819542) is (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)OC1CCCCC1)C(=O)O)N(C)C(=O)[C@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NHTHSFMHDUXAGC-IGMOWHQGSA-N. The full InChI is InChI=1S/C47H60N6O12/c1-3-4-27-39(41(55)49-38(43(57)58)29-40(54)65-36-24-15-8-16-25-36)52(2)42(56)37(50-45(59)62-30-33-18-9-5-10-19-33)26-17-28-53(47(61)64-32-35-22-13-7-14-23-35)44(48)51-46(60)63-31-34-20-11-6-12-21-34/h5-7,9-14,18-23,36-39H,3-4,8,15-17,24-32H2,1-2H3,(H,49,55)(H,50,59)(H,57,58)(H2,48,51,60)/t37-,38-,39-/m0/s1.
What are the key properties of (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
(2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 901.03 g/mol, XLogP of 6.20, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-cyclohexyloxy-2-[[(2S)-2-[methyl-[(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10819542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).