(2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide

C22H33N7O6 — CID 139456376

IUPAC(2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide
SMILESC=C(N)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC)NC(=O)CCCN1C(=C)C=CC1=O
InChIInChI=1S/C22H33N7O6/c1-4-16(28-17(30)6-5-9-29-15(3)7-8-21(29)34)22(35)27-13-20(33)26-12-19(32)25-11-18(31)24-10-14(2)23/h7-8,16H,2-6,9-13,23H2,1H3,(H,24,31)(H,25,32)(H,26,33)(H,27,35)(H,28,30)/t16-/m0/s1
InChIKeyKNRBHAKTMMBOIG-INIZCTEOSA-N
MW491.55 g/mol
LogP-2.49
Rot. Bonds15

About (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide

(2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide (PubChem CID 139456376) has the molecular formula C22H33N7O6 and a molecular weight of 491.55 g/mol. Its IUPAC name is (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide
PubChem CID139456376
Molecular FormulaC22H33N7O6
Molecular Weight491.55 g/mol
Exact Mass491.25
IUPAC Name(2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide
SMILESC=C(N)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC)NC(=O)CCCN1C(=C)C=CC1=O
InChIInChI=1S/C22H33N7O6/c1-4-16(28-17(30)6-5-9-29-15(3)7-8-21(29)34)22(35)27-13-20(33)26-12-19(32)25-11-18(31)24-10-14(2)23/h7-8,16H,2-6,9-13,23H2,1H3,(H,24,31)(H,25,32)(H,26,33)(H,27,35)(H,28,30)/t16-/m0/s1
InChIKeyKNRBHAKTMMBOIG-INIZCTEOSA-N
XLogP-2.49
TPSA191.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 5-2.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide with MolForge

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Related Compounds

1-(4-aminopent-4-enyl)-5-methylidenepyrrol-2-one
CID 144635972
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide
CID 129198430
4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid
CID 139455857
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide
CID 156842098
6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide;ethane;propylurea
CID 145323293
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
N-[2-[[2-[[(2S)-1-[[2-[[(3R)-3,4-diamino-2-methyl-4-oxobutan-2-yl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 170035707
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
2-amino-N-[4-(hexylamino)-4-oxobutyl]-6-(2-methylidene-5-oxopyrrol-1-yl)hexanamide
CID 142928624
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-(3-oxopropylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]butanamide
CID 170019629

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide?
The IUPAC name of (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide (CID 139456376) is (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide.
What is the SMILES notation for (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide?
The canonical SMILES for (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide is C=C(N)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC)NC(=O)CCCN1C(=C)C=CC1=O.
What is the InChIKey of (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide?
The InChIKey is KNRBHAKTMMBOIG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H33N7O6/c1-4-16(28-17(30)6-5-9-29-15(3)7-8-21(29)34)22(35)27-13-20(33)26-12-19(32)25-11-18(31)24-10-14(2)23/h7-8,16H,2-6,9-13,23H2,1H3,(H,24,31)(H,25,32)(H,26,33)(H,27,35)(H,28,30)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide?
(2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide has a molecular weight of 491.55 g/mol, XLogP of -2.49, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]butanamide is sourced from PubChem (CID 139456376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).