2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid

C42H46N6O13S — CID 175415142

IUPAC2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c(CCS(=O)(=O)O)c1
InChIInChI=1S/C42H46N6O13S/c1-25(2)37(47-41(52)59-24-35-33-10-5-3-8-31(33)32-9-4-6-11-34(32)35)39(50)46-36(12-7-20-44-40(43)51)38(49)45-28-14-13-27(26(22-28)19-21-62(56,57)58)23-60-42(53)61-30-17-15-29(16-18-30)48(54)55/h3-6,8-11,13-18,22,25,35-37H,7,12,19-21,23-24H2,1-2H3,(H,45,49)(H,46,50)(H,47,52)(H3,43,44,51)(H,56,57,58)
InChIKeyBRMQYVJVVDLHTH-UHFFFAOYSA-N
MW874.93 g/mol
LogP5.18
Rot. Bonds19

About 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid

2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid (PubChem CID 175415142) has the molecular formula C42H46N6O13S and a molecular weight of 874.93 g/mol. Its IUPAC name is 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
PubChem CID175415142
Molecular FormulaC42H46N6O13S
Molecular Weight874.93 g/mol
Exact Mass874.28
IUPAC Name2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c(CCS(=O)(=O)O)c1
InChIInChI=1S/C42H46N6O13S/c1-25(2)37(47-41(52)59-24-35-33-10-5-3-8-31(33)32-9-4-6-11-34(32)35)39(50)46-36(12-7-20-44-40(43)51)38(49)45-28-14-13-27(26(22-28)19-21-62(56,57)58)23-60-42(53)61-30-17-15-29(16-18-30)48(54)55/h3-6,8-11,13-18,22,25,35-37H,7,12,19-21,23-24H2,1-2H3,(H,45,49)(H,46,50)(H,47,52)(H3,43,44,51)(H,56,57,58)
InChIKeyBRMQYVJVVDLHTH-UHFFFAOYSA-N
XLogP5.18
TPSA284.69 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500874.93
LogP ≤ 55.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid?
The IUPAC name of 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid (CID 175415142) is 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid?
The canonical SMILES for 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid is CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)c(CCS(=O)(=O)O)c1.
What is the InChIKey of 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid?
The InChIKey is BRMQYVJVVDLHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O13S/c1-25(2)37(47-41(52)59-24-35-33-10-5-3-8-31(33)32-9-4-6-11-34(32)35)39(50)46-36(12-7-20-44-40(43)51)38(49)45-28-14-13-27(26(22-28)19-21-62(56,57)58)23-60-42(53)61-30-17-15-29(16-18-30)48(54)55/h3-6,8-11,13-18,22,25,35-37H,7,12,19-21,23-24H2,1-2H3,(H,45,49)(H,46,50)(H,47,52)(H3,43,44,51)(H,56,57,58).
What are the key properties of 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid?
2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid has a molecular weight of 874.93 g/mol, XLogP of 5.18, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid is sourced from PubChem (CID 175415142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).