(2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide

C56H88N8O10 — CID 11520915

IUPAC(2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@H]1COC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)COC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O)N(C)C
InChIInChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyXTOBKTSIRIHFRH-VTWSTLNFSA-N
MW1033.37 g/mol
LogP3.89
Rot. Bonds18

About (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide

(2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide (PubChem CID 11520915) has the molecular formula C56H88N8O10 and a molecular weight of 1033.37 g/mol. Its IUPAC name is (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide
PubChem CID11520915
Molecular FormulaC56H88N8O10
Molecular Weight1033.37 g/mol
Exact Mass1032.66
IUPAC Name(2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@H]1COC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)COC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O)N(C)C
InChIInChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyXTOBKTSIRIHFRH-VTWSTLNFSA-N
XLogP3.89
TPSA198.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide?
The IUPAC name of (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide (CID 11520915) is (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide is CC(C)C[C@@H](C(=O)N[C@H]1COC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)COC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O)N(C)C.
What is the InChIKey of (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide?
The InChIKey is XTOBKTSIRIHFRH-VTWSTLNFSA-N. The full InChI is InChI=1S/C56H88N8O10/c1-35(2)27-43(59(9)10)49(65)57-41-33-73-55(71)47(31-39-23-19-17-20-24-39)63(15)54(70)46(30-38(7)8)62(14)52(68)42(58-50(66)44(60(11)12)28-36(3)4)34-74-56(72)48(32-40-25-21-18-22-26-40)64(16)53(69)45(29-37(5)6)61(13)51(41)67/h17-26,35-38,41-48H,27-34H2,1-16H3,(H,57,65)(H,58,66)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.
What are the key properties of (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide?
(2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide has a molecular weight of 1033.37 g/mol, XLogP of 3.89, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,6S,9S,13S,16S,19S)-3,13-dibenzyl-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-4,7,14,17-tetramethyl-6,16-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-1,11-dioxa-4,7,14,17-tetrazacycloicos-9-yl]-2-(dimethylamino)-4-methylpentanamide is sourced from PubChem (CID 11520915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).