2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide

C21H35N7O9 — CID 122544643

IUPAC2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
SMILESCC(O)[C@@H]1NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](CC2CC2)NC(=O)COCCOCCNC1=O
InChIInChI=1S/C21H35N7O9/c1-11(29)17-20(34)23-4-5-36-6-7-37-10-16(31)24-13(8-12-2-3-12)18(32)27-28-19(33)14(9-15(22)30)25-21(35)26-17/h11-14,17,29H,2-10H2,1H3,(H2,22,30)(H,23,34)(H,24,31)(H,27,32)(H,28,33)(H2,25,26,35)/t11?,13-,14+,17+/m1/s1
InChIKeyVBXXVFZBJCIVBK-RTZLZHCESA-N
MW529.55 g/mol
LogP-4.13
Rot. Bonds5

About 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide

2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide (PubChem CID 122544643) has the molecular formula C21H35N7O9 and a molecular weight of 529.55 g/mol. Its IUPAC name is 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide.

Molecular Properties

Compound Name2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
PubChem CID122544643
Molecular FormulaC21H35N7O9
Molecular Weight529.55 g/mol
Exact Mass529.25
IUPAC Name2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
SMILESCC(O)[C@@H]1NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](CC2CC2)NC(=O)COCCOCCNC1=O
InChIInChI=1S/C21H35N7O9/c1-11(29)17-20(34)23-4-5-36-6-7-37-10-16(31)24-13(8-12-2-3-12)18(32)27-28-19(33)14(9-15(22)30)25-21(35)26-17/h11-14,17,29H,2-10H2,1H3,(H2,22,30)(H,23,34)(H,24,31)(H,27,32)(H,28,33)(H2,25,26,35)/t11?,13-,14+,17+/m1/s1
InChIKeyVBXXVFZBJCIVBK-RTZLZHCESA-N
XLogP-4.13
TPSA239.31 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 5-4.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide with MolForge

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Related Compounds

2-[(5S,10S,14S)-5-butan-2-yl-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
CID 122544605
2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane
CID 158552077
(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
CID 122544610
trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
CID 134256175
(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone
CID 129145683
(9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone
CID 158209292
trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211203
2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid
CID 129136955
trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
CID 101007603
3,3-dimethyl-N-[4-(6,9,12-trioxo-11-propyl-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl)butyl]butanamide
CID 146116284
2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide
CID 133078992
3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid
CID 171391751

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide?
The IUPAC name of 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide (CID 122544643) is 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide.
What is the SMILES notation for 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide?
The canonical SMILES for 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide is CC(O)[C@@H]1NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](CC2CC2)NC(=O)COCCOCCNC1=O.
What is the InChIKey of 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide?
The InChIKey is VBXXVFZBJCIVBK-RTZLZHCESA-N. The full InChI is InChI=1S/C21H35N7O9/c1-11(29)17-20(34)23-4-5-36-6-7-37-10-16(31)24-13(8-12-2-3-12)18(32)27-28-19(33)14(9-15(22)30)25-21(35)26-17/h11-14,17,29H,2-10H2,1H3,(H2,22,30)(H,23,34)(H,24,31)(H,27,32)(H,28,33)(H2,25,26,35)/t11?,13-,14+,17+/m1/s1.
What are the key properties of 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide?
2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide has a molecular weight of 529.55 g/mol, XLogP of -4.13, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide is sourced from PubChem (CID 122544643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).