(3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid

C38H69N7O10 — CID 71725364

IUPAC(3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)COCCCCOC[C@H](C(=O)O)NC1=O
InChIInChI=1S/C38H69N7O10/c1-21(2)15-25(39)31(46)40-26(16-22(3)4)32(47)42-29-19-54-13-11-12-14-55-20-30(36(51)52)43-33(48)27(17-23(5)6)41-34(49)28(18-24(7)8)44-37(53)38(9,10)45-35(29)50/h21-30H,11-20,39H2,1-10H3,(H,40,46)(H,41,49)(H,42,47)(H,43,48)(H,44,53)(H,45,50)(H,51,52)/t25-,26-,27-,28-,29+,30+/m0/s1
InChIKeyWBWNZQJALGMLKU-XZSFGIKTSA-N
MW784.01 g/mol
LogP0.73
Rot. Bonds13

About (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid

(3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid (PubChem CID 71725364) has the molecular formula C38H69N7O10 and a molecular weight of 784.01 g/mol. Its IUPAC name is (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid
PubChem CID71725364
Molecular FormulaC38H69N7O10
Molecular Weight784.01 g/mol
Exact Mass783.51
IUPAC Name(3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)COCCCCOC[C@H](C(=O)O)NC1=O
InChIInChI=1S/C38H69N7O10/c1-21(2)15-25(39)31(46)40-26(16-22(3)4)32(47)42-29-19-54-13-11-12-14-55-20-30(36(51)52)43-33(48)27(17-23(5)6)41-34(49)28(18-24(7)8)44-37(53)38(9,10)45-35(29)50/h21-30H,11-20,39H2,1-10H3,(H,40,46)(H,41,49)(H,42,47)(H,43,48)(H,44,53)(H,45,50)(H,51,52)/t25-,26-,27-,28-,29+,30+/m0/s1
InChIKeyWBWNZQJALGMLKU-XZSFGIKTSA-N
XLogP0.73
TPSA256.38 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.01
LogP ≤ 50.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid?
The IUPAC name of (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid (CID 71725364) is (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid.
What is the SMILES notation for (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid?
The canonical SMILES for (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)COCCCCOC[C@H](C(=O)O)NC1=O.
What is the InChIKey of (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid?
The InChIKey is WBWNZQJALGMLKU-XZSFGIKTSA-N. The full InChI is InChI=1S/C38H69N7O10/c1-21(2)15-25(39)31(46)40-26(16-22(3)4)32(47)42-29-19-54-13-11-12-14-55-20-30(36(51)52)43-33(48)27(17-23(5)6)41-34(49)28(18-24(7)8)44-37(53)38(9,10)45-35(29)50/h21-30H,11-20,39H2,1-10H3,(H,40,46)(H,41,49)(H,42,47)(H,43,48)(H,44,53)(H,45,50)(H,51,52)/t25-,26-,27-,28-,29+,30+/m0/s1.
What are the key properties of (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid?
(3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid has a molecular weight of 784.01 g/mol, XLogP of 0.73, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid is sourced from PubChem (CID 71725364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).