(2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide

(2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide (PubChem CID 102215880) has the molecular formula C50H90N10O11 and a molecular weight of 1007.33 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide.

Molecular Properties

Compound Name	(2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide
PubChem CID	102215880
Molecular Formula	C50H90N10O11
Molecular Weight	1007.33 g/mol
Exact Mass	1006.68
IUPAC Name	(2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide
SMILES	CCCCCCCCCC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(CN)CC(C)C)[C@@H](C)CC)C(C)C
InChI	InChI=1S/C50H90N10O11/c1-12-14-15-16-17-18-19-20-39(64)59-27-34(62)25-37(59)46(69)60-28-33(61)24-36(60)43(66)55-40(30(5)6)45(68)58-49(8,9)47(70)54-35(21-22-38(52)63)42(65)57-50(10,11)48(71)56-41(31(7)13-2)44(67)53-32(26-51)23-29(3)4/h29-37,40-41,61-62H,12-28,51H2,1-11H3,(H2,52,63)(H,53,67)(H,54,70)(H,55,66)(H,56,71)(H,57,65)(H,58,68)/t31-,32?,33-,34-,35-,36-,37-,40-,41-/m0/s1
InChIKey	XARWTRNVQZILGP-SIWKEIFTSA-N
XLogP	0.75
TPSA	324.79 Å²
H-Bond Donors	10
H-Bond Acceptors	12
Rotatable Bonds	30
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.33
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide (CID 102215880) is (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide is CCCCCCCCCC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(CN)CC(C)C)[C@@H](C)CC)C(C)C.

What is the InChIKey of (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide?

The InChIKey is XARWTRNVQZILGP-SIWKEIFTSA-N. The full InChI is InChI=1S/C50H90N10O11/c1-12-14-15-16-17-18-19-20-39(64)59-27-34(62)25-37(59)46(69)60-28-33(61)24-36(60)43(66)55-40(30(5)6)45(68)58-49(8,9)47(70)54-35(21-22-38(52)63)42(65)57-50(10,11)48(71)56-41(31(7)13-2)44(67)53-32(26-51)23-29(3)4/h29-37,40-41,61-62H,12-28,51H2,1-11H3,(H2,52,63)(H,53,67)(H,54,70)(H,55,66)(H,56,71)(H,57,65)(H,58,68)/t31-,32?,33-,34-,35-,36-,37-,40-,41-/m0/s1.

What are the key properties of (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide?

Where does this data come from?

All data for (2S)-N-[1-[[(2S,3S)-1-[(1-amino-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S,4S)-1-[(2S,4S)-1-decanoyl-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 102215880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).