benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate

C38H55N9O9 — CID 175177659

IUPACbenzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
SMILESNC(=O)OC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1CCOCC1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C38H55N9O9/c39-32(48)28(14-7-8-18-44-38(53)55-24-27-12-5-2-6-13-27)45-34(50)30(22-26-16-20-54-21-17-26)47-33(49)29(15-9-19-43-36(40)41)46-35(51)31(56-37(42)52)23-25-10-3-1-4-11-25/h1-6,10-13,26,28-31H,7-9,14-24H2,(H2,39,48)(H2,42,52)(H,44,53)(H,45,50)(H,46,51)(H,47,49)(H4,40,41,43)
InChIKeyZIOWVEITRSZIOV-UHFFFAOYSA-N
MW781.91 g/mol
LogP0.60
Rot. Bonds23

About benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate

benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 175177659) has the molecular formula C38H55N9O9 and a molecular weight of 781.91 g/mol. Its IUPAC name is benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
PubChem CID175177659
Molecular FormulaC38H55N9O9
Molecular Weight781.91 g/mol
Exact Mass781.41
IUPAC Namebenzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
SMILESNC(=O)OC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1CCOCC1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C38H55N9O9/c39-32(48)28(14-7-8-18-44-38(53)55-24-27-12-5-2-6-13-27)45-34(50)30(22-26-16-20-54-21-17-26)47-33(49)29(15-9-19-43-36(40)41)46-35(51)31(56-37(42)52)23-25-10-3-1-4-11-25/h1-6,10-13,26,28-31H,7-9,14-24H2,(H2,39,48)(H2,42,52)(H,44,53)(H,45,50)(H,46,51)(H,47,49)(H4,40,41,43)
InChIKeyZIOWVEITRSZIOV-UHFFFAOYSA-N
XLogP0.60
TPSA294.67 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.91
LogP ≤ 50.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
CID 151024679
benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
CID 150229824
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 154941152
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529580
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate
CID 163688302
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 154941245
[(2S)-1-[[(2R)-1-[[(2S)-3-(1-adamantyl)-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] carbamate
CID 175180900
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate (CID 175177659) is benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate is NC(=O)OC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1CCOCC1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is ZIOWVEITRSZIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N9O9/c39-32(48)28(14-7-8-18-44-38(53)55-24-27-12-5-2-6-13-27)45-34(50)30(22-26-16-20-54-21-17-26)47-33(49)29(15-9-19-43-36(40)41)46-35(51)31(56-37(42)52)23-25-10-3-1-4-11-25/h1-6,10-13,26,28-31H,7-9,14-24H2,(H2,39,48)(H2,42,52)(H,44,53)(H,45,50)(H,46,51)(H,47,49)(H4,40,41,43).
What are the key properties of benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?
benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 781.91 g/mol, XLogP of 0.60, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-amino-5-[[2-[[2-[(2-carbamoyloxy-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 175177659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).