(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide

C41H75N7O9 — CID 10123433

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide

SMILESCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CO)CC(C)C

InChIInChI=1S/C41H75N7O9/c1-9-10-11-12-13-14-15-16-17-18-35(52)47-41(7,8)40(57)48-24-30(50)23-33(48)39(56)46-32(22-27(4)5)38(55)43-28(6)36(53)45-31(19-20-34(42)51)37(54)44-29(25-49)21-26(2)3/h26-33,49-50H,9-25H2,1-8H3,(H2,42,51)(H,43,55)(H,44,54)(H,45,53)(H,46,56)(H,47,52)/t28-,29?,30?,31-,32-,33-/m0/s1

InChIKeyILQSRALIJWJFPR-RZMPNTRPSA-N

MW810.09 g/mol

LogP2.07

Rot. Bonds28

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide (PubChem CID 10123433) has the molecular formula C41H75N7O9 and a molecular weight of 810.09 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
PubChem CID	10123433
Molecular Formula	C41H75N7O9
Molecular Weight	810.09 g/mol
Exact Mass	809.56
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
SMILES	CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CO)CC(C)C
InChI	InChI=1S/C41H75N7O9/c1-9-10-11-12-13-14-15-16-17-18-35(52)47-41(7,8)40(57)48-24-30(50)23-33(48)39(56)46-32(22-27(4)5)38(55)43-28(6)36(53)45-31(19-20-34(42)51)37(54)44-29(25-49)21-26(2)3/h26-33,49-50H,9-25H2,1-8H3,(H2,42,51)(H,43,55)(H,44,54)(H,45,53)(H,46,56)(H,47,52)/t28-,29?,30?,31-,32-,33-/m0/s1
InChIKey	ILQSRALIJWJFPR-RZMPNTRPSA-N
XLogP	2.07
TPSA	249.36 Å²
H-Bond Donors	8
H-Bond Acceptors	9
Rotatable Bonds	28
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.09
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide (CID 10123433) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide is CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CO)CC(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide?

The InChIKey is ILQSRALIJWJFPR-RZMPNTRPSA-N. The full InChI is InChI=1S/C41H75N7O9/c1-9-10-11-12-13-14-15-16-17-18-35(52)47-41(7,8)40(57)48-24-30(50)23-33(48)39(56)46-32(22-27(4)5)38(55)43-28(6)36(53)45-31(19-20-34(42)51)37(54)44-29(25-49)21-26(2)3/h26-33,49-50H,9-25H2,1-8H3,(H2,42,51)(H,43,55)(H,44,54)(H,45,53)(H,46,56)(H,47,52)/t28-,29?,30?,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide has a molecular weight of 810.09 g/mol, XLogP of 2.07, 28 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide is sourced from PubChem (CID 10123433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).