(2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide

C51H86N10O11 — CID 166930118

IUPAC(2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESCCN(CC(=O)N[C@@H](CC(C)C)C(=O)N(C)C1C[C@@H](C=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CN(CC2CCOCC2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)[C@H]1CCCN1C(=O)[C@H](C)NC
InChIInChI=1S/C51H86N10O11/c1-12-58(50(70)40-15-13-19-60(40)46(66)34(8)52-9)28-43(63)54-38(24-32(4)5)48(68)57(11)42-26-36(30-62)56(10)47(67)37(23-31(2)3)53-44(64)29-59(27-35-17-21-72-22-18-35)51(71)41-16-14-20-61(41)49(69)39(25-33(6)7)55-45(42)65/h30-42,52H,12-29H2,1-11H3,(H,53,64)(H,54,63)(H,55,65)/t34-,36-,37-,38-,39-,40+,41+,42?/m0/s1
InChIKeyVJDGRGUJBIZYQY-SONFIUEDSA-N
MW1015.31 g/mol
LogP0.53
Rot. Bonds18

About (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide

(2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 166930118) has the molecular formula C51H86N10O11 and a molecular weight of 1015.31 g/mol. Its IUPAC name is (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID166930118
Molecular FormulaC51H86N10O11
Molecular Weight1015.31 g/mol
Exact Mass1014.65
IUPAC Name(2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESCCN(CC(=O)N[C@@H](CC(C)C)C(=O)N(C)C1C[C@@H](C=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CN(CC2CCOCC2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)[C@H]1CCCN1C(=O)[C@H](C)NC
InChIInChI=1S/C51H86N10O11/c1-12-58(50(70)40-15-13-19-60(40)46(66)34(8)52-9)28-43(63)54-38(24-32(4)5)48(68)57(11)42-26-36(30-62)56(10)47(67)37(23-31(2)3)53-44(64)29-59(27-35-17-21-72-22-18-35)51(71)41-16-14-20-61(41)49(69)39(25-33(6)7)55-45(42)65/h30-42,52H,12-29H2,1-11H3,(H,53,64)(H,54,63)(H,55,65)/t34-,36-,37-,38-,39-,40+,41+,42?/m0/s1
InChIKeyVJDGRGUJBIZYQY-SONFIUEDSA-N
XLogP0.53
TPSA247.49 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.31
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide (CID 166930118) is (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide is CCN(CC(=O)N[C@@H](CC(C)C)C(=O)N(C)C1C[C@@H](C=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CN(CC2CCOCC2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)[C@H]1CCCN1C(=O)[C@H](C)NC.
What is the InChIKey of (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VJDGRGUJBIZYQY-SONFIUEDSA-N. The full InChI is InChI=1S/C51H86N10O11/c1-12-58(50(70)40-15-13-19-60(40)46(66)34(8)52-9)28-43(63)54-38(24-32(4)5)48(68)57(11)42-26-36(30-62)56(10)47(67)37(23-31(2)3)53-44(64)29-59(27-35-17-21-72-22-18-35)51(71)41-16-14-20-61(41)49(69)39(25-33(6)7)55-45(42)65/h30-42,52H,12-29H2,1-11H3,(H,53,64)(H,54,63)(H,55,65)/t34-,36-,37-,38-,39-,40+,41+,42?/m0/s1.
What are the key properties of (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide?
(2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1015.31 g/mol, XLogP of 0.53, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166930118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).