N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide

C20H39N3O7 — CID 175653324

IUPACN-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCC[C@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1
InChIInChI=1S/C20H39N3O7/c1-14(25)22-9-5-4-8-15(21)20(29)23-10-6-2-3-7-11-30-19(17(27)13-24)18(28)16(26)12-23/h15-19,24,26-28H,2-13,21H2,1H3,(H,22,25)/t15-,16+,17+,18+,19+/m0/s1
InChIKeyBMTGGQYSCMACDZ-UURKPOQGSA-N
MW433.55 g/mol
LogP-1.52
Rot. Bonds8

About N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide

N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide (PubChem CID 175653324) has the molecular formula C20H39N3O7 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide
PubChem CID175653324
Molecular FormulaC20H39N3O7
Molecular Weight433.55 g/mol
Exact Mass433.28
IUPAC NameN-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCC[C@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1
InChIInChI=1S/C20H39N3O7/c1-14(25)22-9-5-4-8-15(21)20(29)23-10-6-2-3-7-11-30-19(17(27)13-24)18(28)16(26)12-23/h15-19,24,26-28H,2-13,21H2,1H3,(H,22,25)/t15-,16+,17+,18+,19+/m0/s1
InChIKeyBMTGGQYSCMACDZ-UURKPOQGSA-N
XLogP-1.52
TPSA165.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 5-1.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]hexan-1-one
CID 175653310
(2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one
CID 155997252
4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one
CID 155997093
N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide
CID 155998524
(5-amino-6-oxo-6-piperidin-1-ylhexyl)carbamic acid
CID 91486448
1-[(2R)-2-aminopentanoyl]-N-methylpiperidine-3-carboxamide
CID 103796757
2-amino-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)hexan-1-one
CID 86784355
(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-1-oxa-6-azacyclododecane-3,4-diol
CID 155982650
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
1-(2-aminohexanoyl)-N-butylpiperidine-4-carboxamide
CID 60963512
(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride
CID 171687729
(2S)-2-amino-1-(2-ethylmorpholin-4-yl)hexan-1-one
CID 103831207

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide?
The IUPAC name of N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide (CID 175653324) is N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide.
What is the SMILES notation for N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide?
The canonical SMILES for N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide is CC(=O)NCCCC[C@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1.
What is the InChIKey of N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide?
The InChIKey is BMTGGQYSCMACDZ-UURKPOQGSA-N. The full InChI is InChI=1S/C20H39N3O7/c1-14(25)22-9-5-4-8-15(21)20(29)23-10-6-2-3-7-11-30-19(17(27)13-24)18(28)16(26)12-23/h15-19,24,26-28H,2-13,21H2,1H3,(H,22,25)/t15-,16+,17+,18+,19+/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide?
N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide has a molecular weight of 433.55 g/mol, XLogP of -1.52, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide is sourced from PubChem (CID 175653324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).