N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C25H37N5O8S — CID 121493992

IUPACN-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCOC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(O)(O)[C@](C)(O)CN
InChIInChI=1S/C25H37N5O8S/c1-15-27-11-19(39-15)23(33)29-17(12-37-3)21(31)28-18(13-38-4)22(32)30-20(10-16-8-6-5-7-9-16)25(35,36)24(2,34)14-26/h5-9,11,17-18,20,34-36H,10,12-14,26H2,1-4H3,(H,28,31)(H,29,33)(H,30,32)/t17-,18-,20-,24+/m0/s1
InChIKeyGHMAFSAXXQCARJ-MRBHHPDMSA-N
MW567.67 g/mol
LogP-1.55
Rot. Bonds15

About N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 121493992) has the molecular formula C25H37N5O8S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID121493992
Molecular FormulaC25H37N5O8S
Molecular Weight567.67 g/mol
Exact Mass567.24
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCOC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(O)(O)[C@](C)(O)CN
InChIInChI=1S/C25H37N5O8S/c1-15-27-11-19(39-15)23(33)29-17(12-37-3)21(31)28-18(13-38-4)22(32)30-20(10-16-8-6-5-7-9-16)25(35,36)24(2,34)14-26/h5-9,11,17-18,20,34-36H,10,12-14,26H2,1-4H3,(H,28,31)(H,29,33)(H,30,32)/t17-,18-,20-,24+/m0/s1
InChIKeyGHMAFSAXXQCARJ-MRBHHPDMSA-N
XLogP-1.55
TPSA205.36 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 5-1.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 121493992) is N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(O)(O)[C@](C)(O)CN.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GHMAFSAXXQCARJ-MRBHHPDMSA-N. The full InChI is InChI=1S/C25H37N5O8S/c1-15-27-11-19(39-15)23(33)29-17(12-37-3)21(31)28-18(13-38-4)22(32)30-20(10-16-8-6-5-7-9-16)25(35,36)24(2,34)14-26/h5-9,11,17-18,20,34-36H,10,12-14,26H2,1-4H3,(H,28,31)(H,29,33)(H,30,32)/t17-,18-,20-,24+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 567.67 g/mol, XLogP of -1.55, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121493992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).