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

C33H35N7O5S — CID 122535267

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C33H35N7O5S/c34-28(41)16-15-26(40-33(44)45-18-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23)30(43)38-25(13-7-17-37-32(35)36)29(42)31-39-24-12-5-6-14-27(24)46-31/h1-6,8-12,14,23,25-26H,7,13,15-18H2,(H2,34,41)(H,38,43)(H,40,44)(H4,35,36,37)/t25-,26-/m0/s1
InChIKeyWRVPVQAIXXARDJ-UIOOFZCWSA-N
MW641.75 g/mol
LogP3.19
Rot. Bonds14

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

9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 122535267) has the molecular formula C33H35N7O5S and a molecular weight of 641.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID122535267
Molecular FormulaC33H35N7O5S
Molecular Weight641.75 g/mol
Exact Mass641.24
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C33H35N7O5S/c34-28(41)16-15-26(40-33(44)45-18-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23)30(43)38-25(13-7-17-37-32(35)36)29(42)31-39-24-12-5-6-14-27(24)46-31/h1-6,8-12,14,23,25-26H,7,13,15-18H2,(H2,34,41)(H,38,43)(H,40,44)(H4,35,36,37)/t25-,26-/m0/s1
InChIKeyWRVPVQAIXXARDJ-UIOOFZCWSA-N
XLogP3.19
TPSA204.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.75
LogP ≤ 53.19
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)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 122535267) is 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is WRVPVQAIXXARDJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H35N7O5S/c34-28(41)16-15-26(40-33(44)45-18-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23)30(43)38-25(13-7-17-37-32(35)36)29(42)31-39-24-12-5-6-14-27(24)46-31/h1-6,8-12,14,23,25-26H,7,13,15-18H2,(H2,34,41)(H,38,43)(H,40,44)(H4,35,36,37)/t25-,26-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 641.75 g/mol, XLogP of 3.19, 14 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)-5-amino-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 122535267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).