benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

C29H37N3O5S2 — CID 146235954

IUPACbenzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)N(Cc1ccsc1)Cc1ccsc1
InChIInChI=1S/C29H37N3O5S2/c1-29(2,3)37-28(35)31-25(11-7-8-14-30-27(34)36-19-22-9-5-4-6-10-22)26(33)32(17-23-12-15-38-20-23)18-24-13-16-39-21-24/h4-6,9-10,12-13,15-16,20-21,25H,7-8,11,14,17-19H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyKVBPOLPGVRAPQH-UHFFFAOYSA-N
MW571.77 g/mol
LogP6.33
Rot. Bonds13

About benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (PubChem CID 146235954) has the molecular formula C29H37N3O5S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
PubChem CID146235954
Molecular FormulaC29H37N3O5S2
Molecular Weight571.77 g/mol
Exact Mass571.22
IUPAC Namebenzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)N(Cc1ccsc1)Cc1ccsc1
InChIInChI=1S/C29H37N3O5S2/c1-29(2,3)37-28(35)31-25(11-7-8-14-30-27(34)36-19-22-9-5-4-6-10-22)26(33)32(17-23-12-15-38-20-23)18-24-13-16-39-21-24/h4-6,9-10,12-13,15-16,20-21,25H,7-8,11,14,17-19H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyKVBPOLPGVRAPQH-UHFFFAOYSA-N
XLogP6.33
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[2-thiophen-2-ylethyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123407482
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl N-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 158091966
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (CID 146235954) is benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)N(Cc1ccsc1)Cc1ccsc1.
What is the InChIKey of benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
The InChIKey is KVBPOLPGVRAPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5S2/c1-29(2,3)37-28(35)31-25(11-7-8-14-30-27(34)36-19-22-9-5-4-6-10-22)26(33)32(17-23-12-15-38-20-23)18-24-13-16-39-21-24/h4-6,9-10,12-13,15-16,20-21,25H,7-8,11,14,17-19H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?
benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate has a molecular weight of 571.77 g/mol, XLogP of 6.33, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[bis(thiophen-3-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 146235954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).