(4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate

C37H57N7O11 — CID 10259635

IUPAC(4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H57N7O11/c1-24(2)43(36(51)54-28-16-14-27(15-17-28)44(52)53)23-30(45)29-13-12-22-42(29)34(49)26(4)41-33(48)25(3)40-32(47)19-18-31(46)38-20-10-8-9-11-21-39-35(50)55-37(5,6)7/h14-17,24-26,29H,8-13,18-23H2,1-7H3,(H,38,46)(H,39,50)(H,40,47)(H,41,48)/t25-,26-,29-/m0/s1
InChIKeyZNZFPRXXVYQMFD-ZEZDXWPOSA-N
MW775.90 g/mol
LogP3.36
Rot. Bonds20

About (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate

(4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate (PubChem CID 10259635) has the molecular formula C37H57N7O11 and a molecular weight of 775.90 g/mol. Its IUPAC name is (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
PubChem CID10259635
Molecular FormulaC37H57N7O11
Molecular Weight775.90 g/mol
Exact Mass775.41
IUPAC Name(4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H57N7O11/c1-24(2)43(36(51)54-28-16-14-27(15-17-28)44(52)53)23-30(45)29-13-12-22-42(29)34(49)26(4)41-33(48)25(3)40-32(47)19-18-31(46)38-20-10-8-9-11-21-39-35(50)55-37(5,6)7/h14-17,24-26,29H,8-13,18-23H2,1-7H3,(H,38,46)(H,39,50)(H,40,47)(H,41,48)/t25-,26-,29-/m0/s1
InChIKeyZNZFPRXXVYQMFD-ZEZDXWPOSA-N
XLogP3.36
TPSA235.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.90
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate with MolForge

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Related Compounds

4-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 66982961
4-[[1-[2-[[1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 78386052
4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 155886339
(4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate
CID 70092529
(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 22816598
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
CID 88912548
N-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-2-(4-nitrophenoxy)acetamide
CID 95272265
[4-[[(2S)-1-[2-[[(2S)-4-methyl-3-methylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 164548439
tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate
CID 154444535
ethyl N-methyl-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]carbamate
CID 54384473
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
The IUPAC name of (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate (CID 10259635) is (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate is CC(C)N(CC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCCCCCNC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
The InChIKey is ZNZFPRXXVYQMFD-ZEZDXWPOSA-N. The full InChI is InChI=1S/C37H57N7O11/c1-24(2)43(36(51)54-28-16-14-27(15-17-28)44(52)53)23-30(45)29-13-12-22-42(29)34(49)26(4)41-33(48)25(3)40-32(47)19-18-31(46)38-20-10-8-9-11-21-39-35(50)55-37(5,6)7/h14-17,24-26,29H,8-13,18-23H2,1-7H3,(H,38,46)(H,39,50)(H,40,47)(H,41,48)/t25-,26-,29-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
(4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate has a molecular weight of 775.90 g/mol, XLogP of 3.36, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 10259635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).