9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C34H34N8O4S — CID 155555703

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C34H34N8O4S/c35-33(36)38-15-7-13-27(30(43)32-41-26-12-5-6-14-29(26)47-32)40-31(44)28(16-20-17-37-19-39-20)42-34(45)46-18-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-6,8-12,14,17,19,25,27-28H,7,13,15-16,18H2,(H,37,39)(H,40,44)(H,42,45)(H4,35,36,38)/t27-,28-/m0/s1
InChIKeyVIPGDRKEADGMFI-NSOVKSMOSA-N
MW650.77 g/mol
LogP3.89
Rot. Bonds13

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 155555703) has the molecular formula C34H34N8O4S and a molecular weight of 650.77 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID155555703
Molecular FormulaC34H34N8O4S
Molecular Weight650.77 g/mol
Exact Mass650.24
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C34H34N8O4S/c35-33(36)38-15-7-13-27(30(43)32-41-26-12-5-6-14-29(26)47-32)40-31(44)28(16-20-17-37-19-39-20)42-34(45)46-18-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-6,8-12,14,17,19,25,27-28H,7,13,15-16,18H2,(H,37,39)(H,40,44)(H,42,45)(H4,35,36,38)/t27-,28-/m0/s1
InChIKeyVIPGDRKEADGMFI-NSOVKSMOSA-N
XLogP3.89
TPSA190.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.77
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 155555703) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is VIPGDRKEADGMFI-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H34N8O4S/c35-33(36)38-15-7-13-27(30(43)32-41-26-12-5-6-14-29(26)47-32)40-31(44)28(16-20-17-37-19-39-20)42-34(45)46-18-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-6,8-12,14,17,19,25,27-28H,7,13,15-16,18H2,(H,37,39)(H,40,44)(H,42,45)(H4,35,36,38)/t27-,28-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 650.77 g/mol, XLogP of 3.89, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155555703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).