(2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide

(2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide (PubChem CID 122597924) has the molecular formula C48H85N9O9 and a molecular weight of 932.26 g/mol. Its IUPAC name is (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide.

Molecular Properties

Compound Name	(2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide
PubChem CID	122597924
Molecular Formula	C48H85N9O9
Molecular Weight	932.26 g/mol
Exact Mass	931.65
IUPAC Name	(2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide
SMILES	CC[C@H](NC(=O)[C@H]([C@H](O)[C@H](C)CCCc1ccn(C)n1)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC=O
InChI	InChI=1S/C48H85N9O9/c1-18-36(46(64)53(13)34(11)45(63)55(15)37(26-30(4)5)43(61)49-28-58)50-44(62)41(42(60)33(10)20-19-21-35-24-25-52(12)51-35)57(17)48(66)40(32(8)9)56(16)47(65)38(27-31(6)7)54(14)39(59)23-22-29(2)3/h24-25,28-34,36-38,40-42,60H,18-23,26-27H2,1-17H3,(H,50,62)(H,49,58,61)/t33-,34-,36+,37+,38+,40+,41+,42-/m1/s1
InChIKey	IRTGHSIYLNGGSQ-WAIHZVILSA-N
XLogP	3.25
TPSA	214.87 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	28
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.26
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Analyze (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide?

The IUPAC name of (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide (CID 122597924) is (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide.

What is the SMILES notation for (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide?

The canonical SMILES for (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide is CC[C@H](NC(=O)[C@H]([C@H](O)[C@H](C)CCCc1ccn(C)n1)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CCC(C)C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC=O.

What is the InChIKey of (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide?

The InChIKey is IRTGHSIYLNGGSQ-WAIHZVILSA-N. The full InChI is InChI=1S/C48H85N9O9/c1-18-36(46(64)53(13)34(11)45(63)55(15)37(26-30(4)5)43(61)49-28-58)50-44(62)41(42(60)33(10)20-19-21-35-24-25-52(12)51-35)57(17)48(66)40(32(8)9)56(16)47(65)38(27-31(6)7)54(14)39(59)23-22-29(2)3/h24-25,28-34,36-38,40-42,60H,18-23,26-27H2,1-17H3,(H,50,62)(H,49,58,61)/t33-,34-,36+,37+,38+,40+,41+,42-/m1/s1.

What are the key properties of (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide?

Where does this data come from?

All data for (2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide is sourced from PubChem (CID 122597924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).