(4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate

C17H24N6O5S — CID 173303591

IUPAC(4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate
SMILESCCC(S)(N=C(N)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H]1CCNC1
InChIInChI=1S/C17H24N6O5S/c1-2-17(29,21-14(24)12-7-8-19-9-12)22-15(18)20-16(25)28-10-11-3-5-13(6-4-11)23(26)27/h3-6,12,19,29H,2,7-10H2,1H3,(H,21,24)(H3,18,20,22,25)/t12-,17?/m0/s1
InChIKeyAFAUYTVIAYZLMI-WHUIICBVSA-N
MW424.48 g/mol
LogP0.86
Rot. Bonds7

About (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate

(4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate (PubChem CID 173303591) has the molecular formula C17H24N6O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate
PubChem CID173303591
Molecular FormulaC17H24N6O5S
Molecular Weight424.48 g/mol
Exact Mass424.15
IUPAC Name(4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate
SMILESCCC(S)(N=C(N)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H]1CCNC1
InChIInChI=1S/C17H24N6O5S/c1-2-17(29,21-14(24)12-7-8-19-9-12)22-15(18)20-16(25)28-10-11-3-5-13(6-4-11)23(26)27/h3-6,12,19,29H,2,7-10H2,1H3,(H,21,24)(H3,18,20,22,25)/t12-,17?/m0/s1
InChIKeyAFAUYTVIAYZLMI-WHUIICBVSA-N
XLogP0.86
TPSA160.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006821
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 11098355
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate
CID 18699737
(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 67589286
N-[(4-nitrophenyl)methyl]piperidine-3-carboxamide
CID 60876167
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
N-(2-methoxy-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 63007363
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119752401
(4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate
CID 73457552
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
CID 18699736
(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate
CID 67948272

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate (CID 173303591) is (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate is CCC(S)(N=C(N)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H]1CCNC1.
What is the InChIKey of (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate?
The InChIKey is AFAUYTVIAYZLMI-WHUIICBVSA-N. The full InChI is InChI=1S/C17H24N6O5S/c1-2-17(29,21-14(24)12-7-8-19-9-12)22-15(18)20-16(25)28-10-11-3-5-13(6-4-11)23(26)27/h3-6,12,19,29H,2,7-10H2,1H3,(H,21,24)(H3,18,20,22,25)/t12-,17?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate?
(4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate has a molecular weight of 424.48 g/mol, XLogP of 0.86, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173303591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).