9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane

C26H37N3O4S2 — CID 159441352

IUPAC9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane
SMILESCC(C)C[C@H](CC(=O)[C@@H](N)CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.S.S
InChIInChI=1S/C26H33N3O4.2H2S/c1-16(2)13-17(25(28)31)14-24(30)23(27)11-12-29-26(32)33-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22;;/h3-10,16-17,22-23H,11-15,27H2,1-2H3,(H2,28,31)(H,29,32);2*1H2/t17-,23+;;/m1../s1
InChIKeyLSFFZVILVKAYCC-VQRJTFEDSA-N
MW519.73 g/mol
LogP3.57
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane

9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane (PubChem CID 159441352) has the molecular formula C26H37N3O4S2 and a molecular weight of 519.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane
PubChem CID159441352
Molecular FormulaC26H37N3O4S2
Molecular Weight519.73 g/mol
Exact Mass519.22
IUPAC Name9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane
SMILESCC(C)C[C@H](CC(=O)[C@@H](N)CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.S.S
InChIInChI=1S/C26H33N3O4.2H2S/c1-16(2)13-17(25(28)31)14-24(30)23(27)11-12-29-26(32)33-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22;;/h3-10,16-17,22-23H,11-15,27H2,1-2H3,(H2,28,31)(H,29,32);2*1H2/t17-,23+;;/m1../s1
InChIKeyLSFFZVILVKAYCC-VQRJTFEDSA-N
XLogP3.57
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate
CID 159106807
9H-fluoren-9-ylmethyl N-[(2S,5R)-2-amino-5-carbamoyl-7-methyl-3-oxooctyl]carbamate
CID 159979208
(3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]amino]butanoic acid
CID 165498207
(2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 157351226
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane (CID 159441352) is 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane is CC(C)C[C@H](CC(=O)[C@@H](N)CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.S.S.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane?
The InChIKey is LSFFZVILVKAYCC-VQRJTFEDSA-N. The full InChI is InChI=1S/C26H33N3O4.2H2S/c1-16(2)13-17(25(28)31)14-24(30)23(27)11-12-29-26(32)33-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22;;/h3-10,16-17,22-23H,11-15,27H2,1-2H3,(H2,28,31)(H,29,32);2*1H2/t17-,23+;;/m1../s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane?
9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane has a molecular weight of 519.73 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate;sulfane is sourced from PubChem (CID 159441352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).