(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide

C28H33N5O5 — CID 144643692

IUPAC(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)[C@@H]3C2)C(N)=O
InChIInChI=1S/C28H33N5O5/c29-24(35)11-21(25(30)36)31-26(37)18-7-16-8-20-23-9-15-3-4-17(34)10-19(15)28(20,12-22(16)32-27(18)38)5-6-33(23)13-14-1-2-14/h3-4,7,10,14,20-21,23,34H,1-2,5-6,8-9,11-13H2,(H2,29,35)(H2,30,36)(H,31,37)(H,32,38)/t20-,21-,23?,28?/m0/s1
InChIKeyRHAIHBNTVZYFBZ-YKAOWKPYSA-N
MW519.60 g/mol
LogP0.23
Rot. Bonds7

About (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide

(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide (PubChem CID 144643692) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
PubChem CID144643692
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Name(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)[C@@H]3C2)C(N)=O
InChIInChI=1S/C28H33N5O5/c29-24(35)11-21(25(30)36)31-26(37)18-7-16-8-20-23-9-15-3-4-17(34)10-19(15)28(20,12-22(16)32-27(18)38)5-6-33(23)13-14-1-2-14/h3-4,7,10,14,20-21,23,34H,1-2,5-6,8-9,11-13H2,(H2,29,35)(H2,30,36)(H,31,37)(H,32,38)/t20-,21-,23?,28?/m0/s1
InChIKeyRHAIHBNTVZYFBZ-YKAOWKPYSA-N
XLogP0.23
TPSA171.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide with MolForge

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Related Compounds

(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 163423222
(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 74766534
21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 139271649
(2S)-2-[[(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 90231069
(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90231089
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643688
(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134286188
(1S,10R,11R)-6-acetyl-21-(cyclopropylmethyl)-16-methoxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262250
(2S)-2-[[(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13,15-tetraene-6-carbonyl]amino]butanediamide
CID 118235896
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123217052
(1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 159899217
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide?
The IUPAC name of (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide (CID 144643692) is (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide.
What is the SMILES notation for (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide?
The canonical SMILES for (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide is NC(=O)C[C@H](NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)[C@@H]3C2)C(N)=O.
What is the InChIKey of (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide?
The InChIKey is RHAIHBNTVZYFBZ-YKAOWKPYSA-N. The full InChI is InChI=1S/C28H33N5O5/c29-24(35)11-21(25(30)36)31-26(37)18-7-16-8-20-23-9-15-3-4-17(34)10-19(15)28(20,12-22(16)32-27(18)38)5-6-33(23)13-14-1-2-14/h3-4,7,10,14,20-21,23,34H,1-2,5-6,8-9,11-13H2,(H2,29,35)(H2,30,36)(H,31,37)(H,32,38)/t20-,21-,23?,28?/m0/s1.
What are the key properties of (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide?
(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide has a molecular weight of 519.60 g/mol, XLogP of 0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide is sourced from PubChem (CID 144643692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).