(2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid

C51H75N11O21S — CID 137169917

IUPAC(2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid
SMILESCC(CCC(=O)O)NC(CCC=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)C(=O)O
InChIInChI=1S/C51H75N11O21S/c1-25(10-18-39(69)70)55-29(9-5-21-63)45(76)58-31(14-19-40(71)72)46(77)57-30(12-16-38(68)54-23-34(65)41(73)42(74)35(66)24-64)47(78)59-32(49(80)81)8-2-3-20-53-37(67)17-13-33(50(82)83)60-48(79)36-15-11-27(84-36)7-4-6-26-22-28-43(56-26)61-51(52)62-44(28)75/h11,15,21-22,25,29-35,41-42,55,64-66,73-74H,2-10,12-14,16-20,23-24H2,1H3,(H,53,67)(H,54,68)(H,57,77)(H,58,76)(H,59,78)(H,60,79)(H,69,70)(H,71,72)(H,80,81)(H,82,83)(H4,52,56,61,62,75)/t25?,29?,30-,31-,32-,33-,34-,35+,41+,42+/m0/s1
InChIKeyPATKAQCAGGBJOJ-KAOFJSFVSA-N
MW1210.28 g/mol
LogP-3.75
Rot. Bonds42

About (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid

(2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid (PubChem CID 137169917) has the molecular formula C51H75N11O21S and a molecular weight of 1210.28 g/mol. Its IUPAC name is (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid
PubChem CID137169917
Molecular FormulaC51H75N11O21S
Molecular Weight1210.28 g/mol
Exact Mass1209.49
IUPAC Name(2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid
SMILESCC(CCC(=O)O)NC(CCC=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)C(=O)O
InChIInChI=1S/C51H75N11O21S/c1-25(10-18-39(69)70)55-29(9-5-21-63)45(76)58-31(14-19-40(71)72)46(77)57-30(12-16-38(68)54-23-34(65)41(73)42(74)35(66)24-64)47(78)59-32(49(80)81)8-2-3-20-53-37(67)17-13-33(50(82)83)60-48(79)36-15-11-27(84-36)7-4-6-26-22-28-43(56-26)61-51(52)62-44(28)75/h11,15,21-22,25,29-35,41-42,55,64-66,73-74H,2-10,12-14,16-20,23-24H2,1H3,(H,53,67)(H,54,68)(H,57,77)(H,58,76)(H,59,78)(H,60,79)(H,69,70)(H,71,72)(H,80,81)(H,82,83)(H4,52,56,61,62,75)/t25?,29?,30-,31-,32-,33-,34-,35+,41+,42+/m0/s1
InChIKeyPATKAQCAGGBJOJ-KAOFJSFVSA-N
XLogP-3.75
TPSA541.61 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.28
LogP ≤ 5-3.75
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid (CID 137169917) is (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid is CC(CCC(=O)O)NC(CCC=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid?
The InChIKey is PATKAQCAGGBJOJ-KAOFJSFVSA-N. The full InChI is InChI=1S/C51H75N11O21S/c1-25(10-18-39(69)70)55-29(9-5-21-63)45(76)58-31(14-19-40(71)72)46(77)57-30(12-16-38(68)54-23-34(65)41(73)42(74)35(66)24-64)47(78)59-32(49(80)81)8-2-3-20-53-37(67)17-13-33(50(82)83)60-48(79)36-15-11-27(84-36)7-4-6-26-22-28-43(56-26)61-51(52)62-44(28)75/h11,15,21-22,25,29-35,41-42,55,64-66,73-74H,2-10,12-14,16-20,23-24H2,1H3,(H,53,67)(H,54,68)(H,57,77)(H,58,76)(H,59,78)(H,60,79)(H,69,70)(H,71,72)(H,80,81)(H,82,83)(H4,52,56,61,62,75)/t25?,29?,30-,31-,32-,33-,34-,35+,41+,42+/m0/s1.
What are the key properties of (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid?
(2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid has a molecular weight of 1210.28 g/mol, XLogP of -3.75, 42 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(4S)-4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-(4-carboxybutan-2-ylamino)-5-oxopentanoyl]amino]butanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 137169917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).