benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide

C51H63N7O8S — CID 143244036

IUPACbenzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide
SMILESCN[C@@H]1C(CCCCC(=O)NCCCCCNC(=O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc3cccc(C(=O)c4ccccc4)c3)COc3ccccc32)SC[C@@H]1NC=O.c1ccccc1
InChIInChI=1S/C45H57N7O8S.C6H6/c1-30(50-40(55)25-31-14-13-17-33(24-31)43(57)32-15-5-3-6-16-32)44(58)51-34-27-60-37-19-8-7-18-36(37)52(45(34)59)26-41(56)48-23-12-4-11-22-47-39(54)21-10-9-20-38-42(46-2)35(28-61-38)49-29-53;1-2-4-6-5-3-1/h3,5-8,13-19,24,29-30,34-35,38,42,46H,4,9-12,20-23,25-28H2,1-2H3,(H,47,54)(H,48,56)(H,49,53)(H,50,55)(H,51,58);1-6H/t30-,34-,35-,38?,42-;/m0./s1
InChIKeyYRPCPFPNEOEVSP-PCSKECMMSA-N
MW934.17 g/mol
LogP4.34
Rot. Bonds23

About benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide

benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide (PubChem CID 143244036) has the molecular formula C51H63N7O8S and a molecular weight of 934.17 g/mol. Its IUPAC name is benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide.

Molecular Properties

Compound Namebenzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide
PubChem CID143244036
Molecular FormulaC51H63N7O8S
Molecular Weight934.17 g/mol
Exact Mass933.45
IUPAC Namebenzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide
SMILESCN[C@@H]1C(CCCCC(=O)NCCCCCNC(=O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc3cccc(C(=O)c4ccccc4)c3)COc3ccccc32)SC[C@@H]1NC=O.c1ccccc1
InChIInChI=1S/C45H57N7O8S.C6H6/c1-30(50-40(55)25-31-14-13-17-33(24-31)43(57)32-15-5-3-6-16-32)44(58)51-34-27-60-37-19-8-7-18-36(37)52(45(34)59)26-41(56)48-23-12-4-11-22-47-39(54)21-10-9-20-38-42(46-2)35(28-61-38)49-29-53;1-2-4-6-5-3-1/h3,5-8,13-19,24,29-30,34-35,38,42,46H,4,9-12,20-23,25-28H2,1-2H3,(H,47,54)(H,48,56)(H,49,53)(H,50,55)(H,51,58);1-6H/t30-,34-,35-,38?,42-;/m0./s1
InChIKeyYRPCPFPNEOEVSP-PCSKECMMSA-N
XLogP4.34
TPSA204.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.17
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide?
The IUPAC name of benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide (CID 143244036) is benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide.
What is the SMILES notation for benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide?
The canonical SMILES for benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide is CN[C@@H]1C(CCCCC(=O)NCCCCCNC(=O)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc3cccc(C(=O)c4ccccc4)c3)COc3ccccc32)SC[C@@H]1NC=O.c1ccccc1.
What is the InChIKey of benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide?
The InChIKey is YRPCPFPNEOEVSP-PCSKECMMSA-N. The full InChI is InChI=1S/C45H57N7O8S.C6H6/c1-30(50-40(55)25-31-14-13-17-33(24-31)43(57)32-15-5-3-6-16-32)44(58)51-34-27-60-37-19-8-7-18-36(37)52(45(34)59)26-41(56)48-23-12-4-11-22-47-39(54)21-10-9-20-38-42(46-2)35(28-61-38)49-29-53;1-2-4-6-5-3-1/h3,5-8,13-19,24,29-30,34-35,38,42,46H,4,9-12,20-23,25-28H2,1-2H3,(H,47,54)(H,48,56)(H,49,53)(H,50,55)(H,51,58);1-6H/t30-,34-,35-,38?,42-;/m0./s1.
What are the key properties of benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide?
benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide has a molecular weight of 934.17 g/mol, XLogP of 4.34, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-[5-[[2-[(3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]-5-[(3S,4R)-4-formamido-3-(methylamino)thiolan-2-yl]pentanamide is sourced from PubChem (CID 143244036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).