(4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid

C25H34N4O7 — CID 143590633

IUPAC(4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid
SMILESCCC(=O)C1Oc2c(OC(=O)N(C)CCNC(=O)[C@@H](N)CCC(=O)O)ccc3c2C1=CN(C)[C@@H](C)C3
InChIInChI=1S/C25H34N4O7/c1-5-18(30)22-16-13-29(4)14(2)12-15-6-8-19(23(36-22)21(15)16)35-25(34)28(3)11-10-27-24(33)17(26)7-9-20(31)32/h6,8,13-14,17,22H,5,7,9-12,26H2,1-4H3,(H,27,33)(H,31,32)/t14-,17-,22?/m0/s1
InChIKeyXCCDWPSZFSIGPB-FNDQCQHESA-N
MW502.57 g/mol
LogP1.38
Rot. Bonds10

About (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid

(4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid (PubChem CID 143590633) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid
PubChem CID143590633
Molecular FormulaC25H34N4O7
Molecular Weight502.57 g/mol
Exact Mass502.24
IUPAC Name(4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid
SMILESCCC(=O)C1Oc2c(OC(=O)N(C)CCNC(=O)[C@@H](N)CCC(=O)O)ccc3c2C1=CN(C)[C@@H](C)C3
InChIInChI=1S/C25H34N4O7/c1-5-18(30)22-16-13-29(4)14(2)12-15-6-8-19(23(36-22)21(15)16)35-25(34)28(3)11-10-27-24(33)17(26)7-9-20(31)32/h6,8,13-14,17,22H,5,7,9-12,26H2,1-4H3,(H,27,33)(H,31,32)/t14-,17-,22?/m0/s1
InChIKeyXCCDWPSZFSIGPB-FNDQCQHESA-N
XLogP1.38
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
CID 118099547
[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate
CID 46199491
4-amino-5-[2-[ethyl(propyl)amino]ethylamino]-5-oxopentanoic acid
CID 114134040
4-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]-5-oxopentanoic acid
CID 64894440
[(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
CID 58241813
[(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
CID 58241810
4-amino-5-[(4-methylcyclohexyl)methylamino]-5-oxopentanoic acid
CID 64889744
4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
CID 64890694
4-amino-5-[4-[methyl(propan-2-yl)amino]butylamino]-5-oxopentanoic acid
CID 64888379
[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]ethyl]-N-methylcarbamate
CID 71711501
4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid
CID 65241327
(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid (CID 143590633) is (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid is CCC(=O)C1Oc2c(OC(=O)N(C)CCNC(=O)[C@@H](N)CCC(=O)O)ccc3c2C1=CN(C)[C@@H](C)C3.
What is the InChIKey of (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid?
The InChIKey is XCCDWPSZFSIGPB-FNDQCQHESA-N. The full InChI is InChI=1S/C25H34N4O7/c1-5-18(30)22-16-13-29(4)14(2)12-15-6-8-19(23(36-22)21(15)16)35-25(34)28(3)11-10-27-24(33)17(26)7-9-20(31)32/h6,8,13-14,17,22H,5,7,9-12,26H2,1-4H3,(H,27,33)(H,31,32)/t14-,17-,22?/m0/s1.
What are the key properties of (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid?
(4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid has a molecular weight of 502.57 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[2-[[(10S)-10,11-dimethyl-2-propanoyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-5-yl]oxycarbonyl-methylamino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 143590633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).