(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid

C34H41N5O8S — CID 153428364

IUPAC(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)C/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1C
InChIInChI=1S/C34H41N5O8S/c1-20-16-29(46-4)21(2)22(3)31(20)48(44,45)19-38-33(35)36-15-9-14-28(32(41)42)39-30(40)17-37-34(43)47-18-27-25-12-7-5-10-23(25)24-11-6-8-13-26(24)27/h5-8,10-13,16,27-28H,9,14-15,17-19H2,1-4H3,(H,37,43)(H,39,40)(H,41,42)(H3,35,36,38)/t28-/m0/s1
InChIKeyKQVOSXXHVGROMT-NDEPHWFRSA-N
MW679.80 g/mol
LogP3.14
Rot. Bonds14

About (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid

(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid (PubChem CID 153428364) has the molecular formula C34H41N5O8S and a molecular weight of 679.80 g/mol. Its IUPAC name is (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid
PubChem CID153428364
Molecular FormulaC34H41N5O8S
Molecular Weight679.80 g/mol
Exact Mass679.27
IUPAC Name(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)C/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1C
InChIInChI=1S/C34H41N5O8S/c1-20-16-29(46-4)21(2)22(3)31(20)48(44,45)19-38-33(35)36-15-9-14-28(32(41)42)39-30(40)17-37-34(43)47-18-27-25-12-7-5-10-23(25)24-11-6-8-13-26(24)27/h5-8,10-13,16,27-28H,9,14-15,17-19H2,1-4H3,(H,37,43)(H,39,40)(H,41,42)(H3,35,36,38)/t28-/m0/s1
InChIKeyKQVOSXXHVGROMT-NDEPHWFRSA-N
XLogP3.14
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.80
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid
CID 135742662
9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
CID 172641436
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
(2S)-6-amino-2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 171853524
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid
CID 170920576
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 155885838
(2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid
CID 44593779
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
9H-fluoren-9-ylmethyl N-[2-[[4-methyl-5-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]carbamate
CID 118407693
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid (CID 153428364) is (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid is COc1cc(C)c(S(=O)(=O)C/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1C.
What is the InChIKey of (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid?
The InChIKey is KQVOSXXHVGROMT-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H41N5O8S/c1-20-16-29(46-4)21(2)22(3)31(20)48(44,45)19-38-33(35)36-15-9-14-28(32(41)42)39-30(40)17-37-34(43)47-18-27-25-12-7-5-10-23(25)24-11-6-8-13-26(24)27/h5-8,10-13,16,27-28H,9,14-15,17-19H2,1-4H3,(H,37,43)(H,39,40)(H,41,42)(H3,35,36,38)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid?
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid has a molecular weight of 679.80 g/mol, XLogP of 3.14, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid is sourced from PubChem (CID 153428364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).