(2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide

C18H30N6O10S2 — CID 129316458

IUPAC(2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide
SMILESN[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CSSC[C@@H](C=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C18H30N6O10S2/c19-9(2-26)14(30)21-11(4-28)17(33)24-13-7-36-35-6-8(1-25)20-15(31)10(3-27)22-16(32)12(5-29)23-18(13)34/h1,8-13,26-29H,2-7,19H2,(H,20,31)(H,21,30)(H,22,32)(H,23,34)(H,24,33)/t8-,9+,10+,11+,12+,13+/m1/s1
InChIKeyQHCULGNJHOHTCX-OKGQBYDBSA-N
MW554.60 g/mol
LogP-6.70
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide

(2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide (PubChem CID 129316458) has the molecular formula C18H30N6O10S2 and a molecular weight of 554.60 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide
PubChem CID129316458
Molecular FormulaC18H30N6O10S2
Molecular Weight554.60 g/mol
Exact Mass554.15
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide
SMILESN[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CSSC[C@@H](C=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C18H30N6O10S2/c19-9(2-26)14(30)21-11(4-28)17(33)24-13-7-36-35-6-8(1-25)20-15(31)10(3-27)22-16(32)12(5-29)23-18(13)34/h1,8-13,26-29H,2-7,19H2,(H,20,31)(H,21,30)(H,22,32)(H,23,34)(H,24,33)/t8-,9+,10+,11+,12+,13+/m1/s1
InChIKeyQHCULGNJHOHTCX-OKGQBYDBSA-N
XLogP-6.70
TPSA269.51 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 5-6.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide (CID 129316458) is (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide is N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CSSC[C@@H](C=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide?
The InChIKey is QHCULGNJHOHTCX-OKGQBYDBSA-N. The full InChI is InChI=1S/C18H30N6O10S2/c19-9(2-26)14(30)21-11(4-28)17(33)24-13-7-36-35-6-8(1-25)20-15(31)10(3-27)22-16(32)12(5-29)23-18(13)34/h1,8-13,26-29H,2-7,19H2,(H,20,31)(H,21,30)(H,22,32)(H,23,34)(H,24,33)/t8-,9+,10+,11+,12+,13+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide?
(2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide has a molecular weight of 554.60 g/mol, XLogP of -6.70, 9 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(4R,7S,10S,13R)-4-formyl-7,10-bis(hydroxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxypropanamide is sourced from PubChem (CID 129316458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).