(2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide

C28H45N5O5S2 — CID 170257531

IUPAC(2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCSCc1ccccc1CSCCC(N)=O)C(N)=O
InChIInChI=1S/C28H45N5O5S2/c1-5-8-22(26(30)36)32-28(38)23(15-18(2)3)33-27(37)19(4)31-25(35)12-14-40-17-21-10-7-6-9-20(21)16-39-13-11-24(29)34/h6-7,9-10,18-19,22-23H,5,8,11-17H2,1-4H3,(H2,29,34)(H2,30,36)(H,31,35)(H,32,38)(H,33,37)/t19-,22-,23-/m0/s1
InChIKeyWOTXNQWFZBHTTL-VJBMBRPKSA-N
MW595.83 g/mol
LogP2.22
Rot. Bonds20

About (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide (PubChem CID 170257531) has the molecular formula C28H45N5O5S2 and a molecular weight of 595.83 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide
PubChem CID170257531
Molecular FormulaC28H45N5O5S2
Molecular Weight595.83 g/mol
Exact Mass595.29
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCSCc1ccccc1CSCCC(N)=O)C(N)=O
InChIInChI=1S/C28H45N5O5S2/c1-5-8-22(26(30)36)32-28(38)23(15-18(2)3)33-27(37)19(4)31-25(35)12-14-40-17-21-10-7-6-9-20(21)16-39-13-11-24(29)34/h6-7,9-10,18-19,22-23H,5,8,11-17H2,1-4H3,(H2,29,34)(H2,30,36)(H,31,35)(H,32,38)(H,33,37)/t19-,22-,23-/m0/s1
InChIKeyWOTXNQWFZBHTTL-VJBMBRPKSA-N
XLogP2.22
TPSA173.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.83
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

CID 168915455
CID 168915455
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
(2S)-2-[[(2S)-2-[(2-hydroxybenzoyl)amino]-4-methylpentanoyl]amino]butanediamide
CID 131850946
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525827
2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide
CID 171530236
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 163366810
(4S)-4-amino-5-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175819957
2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 23054998
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 46865330
2-(2-formamidopentanoylamino)-4-methylpentanamide
CID 130441873
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide (CID 170257531) is (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide is CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCSCc1ccccc1CSCCC(N)=O)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide?
The InChIKey is WOTXNQWFZBHTTL-VJBMBRPKSA-N. The full InChI is InChI=1S/C28H45N5O5S2/c1-5-8-22(26(30)36)32-28(38)23(15-18(2)3)33-27(37)19(4)31-25(35)12-14-40-17-21-10-7-6-9-20(21)16-39-13-11-24(29)34/h6-7,9-10,18-19,22-23H,5,8,11-17H2,1-4H3,(H2,29,34)(H2,30,36)(H,31,35)(H,32,38)(H,33,37)/t19-,22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide has a molecular weight of 595.83 g/mol, XLogP of 2.22, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2-[3-[[2-[(3-amino-3-oxopropyl)sulfanylmethyl]phenyl]methylsulfanyl]propanoylamino]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 170257531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).