1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate

C44H56N10O10 — CID 70046325

IUPAC1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate
SMILESCOc1ccc(C[C@H](NC(=O)c2ccc(N=C(N)N)cc2)C(=O)N2CCN(CC(=O)OC(C)OC(=O)OC3CCCCC3)C(=O)[C@@H]2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C44H56N10O10/c1-27(63-44(60)64-34-7-4-3-5-8-34)62-37(55)26-53-23-24-54(36(41(53)59)9-6-22-49-38(56)29-12-16-31(17-13-29)50-42(45)46)40(58)35(25-28-10-20-33(61-2)21-11-28)52-39(57)30-14-18-32(19-15-30)51-43(47)48/h10-21,27,34-36H,3-9,22-26H2,1-2H3,(H,49,56)(H,52,57)(H4,45,46,50)(H4,47,48,51)/t27?,35-,36-/m0/s1
InChIKeyLFTFXBQPDPJOQD-NWYAWLNFSA-N
MW884.99 g/mol
LogP2.47
Rot. Bonds18

About 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate

1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 70046325) has the molecular formula C44H56N10O10 and a molecular weight of 884.99 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate
PubChem CID70046325
Molecular FormulaC44H56N10O10
Molecular Weight884.99 g/mol
Exact Mass884.42
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate
SMILESCOc1ccc(C[C@H](NC(=O)c2ccc(N=C(N)N)cc2)C(=O)N2CCN(CC(=O)OC(C)OC(=O)OC3CCCCC3)C(=O)[C@@H]2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C44H56N10O10/c1-27(63-44(60)64-34-7-4-3-5-8-34)62-37(55)26-53-23-24-54(36(41(53)59)9-6-22-49-38(56)29-12-16-31(17-13-29)50-42(45)46)40(58)35(25-28-10-20-33(61-2)21-11-28)52-39(57)30-14-18-32(19-15-30)51-43(47)48/h10-21,27,34-36H,3-9,22-26H2,1-2H3,(H,49,56)(H,52,57)(H4,45,46,50)(H4,47,48,51)/t27?,35-,36-/m0/s1
InChIKeyLFTFXBQPDPJOQD-NWYAWLNFSA-N
XLogP2.47
TPSA298.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.99
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate with MolForge

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Related Compounds

2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 135597452
2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid
CID 54425150
2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048237
methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride
CID 70050863
2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 10962809
2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 10699484
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960
2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[[4-(N'-methoxycarbonylcarbamimidoyl)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048096
2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 19094636
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide
CID 69374920
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide;methane;sulfane
CID 158790317

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate (CID 70046325) is 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate is COc1ccc(C[C@H](NC(=O)c2ccc(N=C(N)N)cc2)C(=O)N2CCN(CC(=O)OC(C)OC(=O)OC3CCCCC3)C(=O)[C@@H]2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate?
The InChIKey is LFTFXBQPDPJOQD-NWYAWLNFSA-N. The full InChI is InChI=1S/C44H56N10O10/c1-27(63-44(60)64-34-7-4-3-5-8-34)62-37(55)26-53-23-24-54(36(41(53)59)9-6-22-49-38(56)29-12-16-31(17-13-29)50-42(45)46)40(58)35(25-28-10-20-33(61-2)21-11-28)52-39(57)30-14-18-32(19-15-30)51-43(47)48/h10-21,27,34-36H,3-9,22-26H2,1-2H3,(H,49,56)(H,52,57)(H4,45,46,50)(H4,47,48,51)/t27?,35-,36-/m0/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate?
1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 884.99 g/mol, XLogP of 2.47, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 2-[(3S)-4-[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 70046325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).