(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid

C28H36N4O8 — CID 11146096

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N/C(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C28H36N4O8/c1-28(2,3)40-26(36)30-22(17-23(33)34)15-10-16-32(27(37)39-19-21-13-8-5-9-14-21)24(29)31-25(35)38-18-20-11-6-4-7-12-20/h4-9,11-14,22H,10,15-19H2,1-3H3,(H,30,36)(H,33,34)(H2,29,31,35)/t22-/m0/s1
InChIKeyGELXHAVBNVBICJ-QFIPXVFZSA-N
MW556.62 g/mol
LogP4.42
Rot. Bonds11

About (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid (PubChem CID 11146096) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
PubChem CID11146096
Molecular FormulaC28H36N4O8
Molecular Weight556.62 g/mol
Exact Mass556.25
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N/C(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C28H36N4O8/c1-28(2,3)40-26(36)30-22(17-23(33)34)15-10-16-32(27(37)39-19-21-13-8-5-9-14-21)24(29)31-25(35)38-18-20-11-6-4-7-12-20/h4-9,11-14,22H,10,15-19H2,1-3H3,(H,30,36)(H,33,34)(H2,29,31,35)/t22-/m0/s1
InChIKeyGELXHAVBNVBICJ-QFIPXVFZSA-N
XLogP4.42
TPSA169.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
(2-morpholin-4-yl-2-oxoethyl) 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoyl]oxybenzoate
CID 10723981
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 91328307
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
CID 14840639
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 53242853

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid (CID 11146096) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N/C(=O)OCc1ccccc1)CC(=O)O.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid?
The InChIKey is GELXHAVBNVBICJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N4O8/c1-28(2,3)40-26(36)30-22(17-23(33)34)15-10-16-32(27(37)39-19-21-13-8-5-9-14-21)24(29)31-25(35)38-18-20-11-6-4-7-12-20/h4-9,11-14,22H,10,15-19H2,1-3H3,(H,30,36)(H,33,34)(H2,29,31,35)/t22-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid has a molecular weight of 556.62 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid is sourced from PubChem (CID 11146096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).