3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C24H42N6O9 — CID 59974463

IUPAC3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(C(=O)N1CC(O)CC1C(=O)NC(C(=O)NC(C(=O)N1CCC(O)C1C(N)=O)C(C)O)C(C)O)C(C)C
InChIInChI=1S/C24H42N6O9/c1-10(2)16(26-5)23(38)30-9-13(33)8-14(30)21(36)27-17(11(3)31)22(37)28-18(12(4)32)24(39)29-7-6-15(34)19(29)20(25)35/h10-19,26,31-34H,6-9H2,1-5H3,(H2,25,35)(H,27,36)(H,28,37)
InChIKeyNWKMQBYZBPHRKD-UHFFFAOYSA-N
MW558.63 g/mol
LogP-4.63
Rot. Bonds11

About 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 59974463) has the molecular formula C24H42N6O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID59974463
Molecular FormulaC24H42N6O9
Molecular Weight558.63 g/mol
Exact Mass558.30
IUPAC Name3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(C(=O)N1CC(O)CC1C(=O)NC(C(=O)NC(C(=O)N1CCC(O)C1C(N)=O)C(C)O)C(C)O)C(C)C
InChIInChI=1S/C24H42N6O9/c1-10(2)16(26-5)23(38)30-9-13(33)8-14(30)21(36)27-17(11(3)31)22(37)28-18(12(4)32)24(39)29-7-6-15(34)19(29)20(25)35/h10-19,26,31-34H,6-9H2,1-5H3,(H2,25,35)(H,27,36)(H,28,37)
InChIKeyNWKMQBYZBPHRKD-UHFFFAOYSA-N
XLogP-4.63
TPSA234.86 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 5-4.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
(2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175915457
(2S,3S,4S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-[[(4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide
CID 59111879
(2S,3S,4S)-1-[(2S)-2-[[(2S,3S,4S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,4R)-4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide
CID 90686573
1-[2-[[2-[[1-[2-[[4,5-dihydroxy-2-[(4-prop-1-ynoxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-hydroxybutanoyl]-3-hydroxy-4-methylpyrrolidine-2-carboxamide
CID 20603801
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18492564
1-[2-(aminomethyl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 65227708
(2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-(iodoamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175973798
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18491368
(2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175729867
(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
1-[2-[amino-[(Z)-2-amino-2-phenylethenyl]amino]-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163302852

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 59974463) is 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CNC(C(=O)N1CC(O)CC1C(=O)NC(C(=O)NC(C(=O)N1CCC(O)C1C(N)=O)C(C)O)C(C)O)C(C)C.
What is the InChIKey of 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is NWKMQBYZBPHRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O9/c1-10(2)16(26-5)23(38)30-9-13(33)8-14(30)21(36)27-17(11(3)31)22(37)28-18(12(4)32)24(39)29-7-6-15(34)19(29)20(25)35/h10-19,26,31-34H,6-9H2,1-5H3,(H2,25,35)(H,27,36)(H,28,37).
What are the key properties of 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 558.63 g/mol, XLogP of -4.63, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[3-hydroxy-2-[[3-hydroxy-2-[[4-hydroxy-1-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59974463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).