[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C40H42N6O10 — CID 178179801

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](OC(=O)N(C)C1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C40H42N6O10/c1-24(2)35(56-39(50)45(3)34-31-11-6-4-9-29(31)30-10-5-7-12-32(30)34)37(48)44-33(13-8-22-42-38(41)49)36(47)43-26-16-14-25(15-17-26)23-54-40(51)55-28-20-18-27(19-21-28)46(52)53/h4-7,9-12,14-21,24,33-35H,8,13,22-23H2,1-3H3,(H,43,47)(H,44,48)(H3,41,42,49)/t33-,35-/m0/s1
InChIKeyVSQMBYVOIAGWQN-LRHLLKFHSA-N
MW766.81 g/mol
LogP6.05
Rot. Bonds15

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 178179801) has the molecular formula C40H42N6O10 and a molecular weight of 766.81 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID178179801
Molecular FormulaC40H42N6O10
Molecular Weight766.81 g/mol
Exact Mass766.30
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](OC(=O)N(C)C1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C40H42N6O10/c1-24(2)35(56-39(50)45(3)34-31-11-6-4-9-29(31)30-10-5-7-12-32(30)34)37(48)44-33(13-8-22-42-38(41)49)36(47)43-26-16-14-25(15-17-26)23-54-40(51)55-28-20-18-27(19-21-28)46(52)53/h4-7,9-12,14-21,24,33-35H,8,13,22-23H2,1-3H3,(H,43,47)(H,44,48)(H3,41,42,49)/t33-,35-/m0/s1
InChIKeyVSQMBYVOIAGWQN-LRHLLKFHSA-N
XLogP6.05
TPSA221.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59841863
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 166770909
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 159196065
9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 140783783
[4-[[(2S,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 160954158
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 175468326
methyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 168877557
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118449243
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 75412330
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 122403000
2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyliminoazanium
CID 167364069

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 178179801) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](OC(=O)N(C)C1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is VSQMBYVOIAGWQN-LRHLLKFHSA-N. The full InChI is InChI=1S/C40H42N6O10/c1-24(2)35(56-39(50)45(3)34-31-11-6-4-9-29(31)30-10-5-7-12-32(30)34)37(48)44-33(13-8-22-42-38(41)49)36(47)43-26-16-14-25(15-17-26)23-54-40(51)55-28-20-18-27(19-21-28)46(52)53/h4-7,9-12,14-21,24,33-35H,8,13,22-23H2,1-3H3,(H,43,47)(H,44,48)(H3,41,42,49)/t33-,35-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 766.81 g/mol, XLogP of 6.05, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[9H-fluoren-9-yl(methyl)carbamoyl]oxy-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 178179801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).