benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate

C22H34N4O5 — CID 150229824

IUPACbenzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
SMILESNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](N)CC1CCOCC1
InChIInChI=1S/C22H34N4O5/c23-18(14-16-9-12-30-13-10-16)21(28)26-19(20(24)27)8-4-5-11-25-22(29)31-15-17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15,23H2,(H2,24,27)(H,25,29)(H,26,28)/t18-,19-/m0/s1
InChIKeyFVFVMDZCLGDSQP-OALUTQOASA-N
MW434.54 g/mol
LogP1.20
Rot. Bonds12

About benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 150229824) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
PubChem CID150229824
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Namebenzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
SMILESNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](N)CC1CCOCC1
InChIInChI=1S/C22H34N4O5/c23-18(14-16-9-12-30-13-10-16)21(28)26-19(20(24)27)8-4-5-11-25-22(29)31-15-17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15,23H2,(H2,24,27)(H,25,29)(H,26,28)/t18-,19-/m0/s1
InChIKeyFVFVMDZCLGDSQP-OALUTQOASA-N
XLogP1.20
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[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
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid
CID 154941170
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate (CID 150229824) is benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate is NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](N)CC1CCOCC1.
What is the InChIKey of benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is FVFVMDZCLGDSQP-OALUTQOASA-N. The full InChI is InChI=1S/C22H34N4O5/c23-18(14-16-9-12-30-13-10-16)21(28)26-19(20(24)27)8-4-5-11-25-22(29)31-15-17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15,23H2,(H2,24,27)(H,25,29)(H,26,28)/t18-,19-/m0/s1.
What are the key properties of benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate?
benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 1.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 150229824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).