2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid

C25H40N8O12S2 — CID 11377535

IUPAC2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
SMILESNCCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C25H40N8O12S2/c26-4-2-1-3-11-21(41)32-14(8-34)20(40)27-7-17(35)28-15(9-46)24(44)33-16(10-47)25(45)31-13(6-19(38)39)23(43)30-12(5-18(36)37)22(42)29-11/h11-16,34,46-47H,1-10,26H2,(H,27,40)(H,28,35)(H,29,42)(H,30,43)(H,31,45)(H,32,41)(H,33,44)(H,36,37)(H,38,39)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyQRPWXRZIORAXOI-QNILMXGZSA-N
MW708.77 g/mol
LogP-6.04
Rot. Bonds11

About 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid

2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid (PubChem CID 11377535) has the molecular formula C25H40N8O12S2 and a molecular weight of 708.77 g/mol. Its IUPAC name is 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
PubChem CID11377535
Molecular FormulaC25H40N8O12S2
Molecular Weight708.77 g/mol
Exact Mass708.22
IUPAC Name2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
SMILESNCCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C25H40N8O12S2/c26-4-2-1-3-11-21(41)32-14(8-34)20(40)27-7-17(35)28-15(9-46)24(44)33-16(10-47)25(45)31-13(6-19(38)39)23(43)30-12(5-18(36)37)22(42)29-11/h11-16,34,46-47H,1-10,26H2,(H,27,40)(H,28,35)(H,29,42)(H,30,43)(H,31,45)(H,32,41)(H,33,44)(H,36,37)(H,38,39)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyQRPWXRZIORAXOI-QNILMXGZSA-N
XLogP-6.04
TPSA324.55 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 5-6.04
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
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2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
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2-[(2S,5S,14S,17S,20S,23S,26S)-20,26-bis(4-aminobutyl)-5,23-bis(3-amino-3-oxopropyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 16747625
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136801
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 11457361
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CID 88918670
2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
2-[(2R,5S,8S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-15-methylidene-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 143944789
2-[(2S,5S,8S,11S,14S,17S)-14,17-bis(4-aminobutyl)-5-[(2S)-butan-2-yl]-8,11-bis(carboxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
CID 11158368

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid (CID 11377535) is 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid is NCCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O.
What is the InChIKey of 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid?
The InChIKey is QRPWXRZIORAXOI-QNILMXGZSA-N. The full InChI is InChI=1S/C25H40N8O12S2/c26-4-2-1-3-11-21(41)32-14(8-34)20(40)27-7-17(35)28-15(9-46)24(44)33-16(10-47)25(45)31-13(6-19(38)39)23(43)30-12(5-18(36)37)22(42)29-11/h11-16,34,46-47H,1-10,26H2,(H,27,40)(H,28,35)(H,29,42)(H,30,43)(H,31,45)(H,32,41)(H,33,44)(H,36,37)(H,38,39)/t11-,12-,13-,14-,15-,16-/m0/s1.
What are the key properties of 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid?
2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid has a molecular weight of 708.77 g/mol, XLogP of -6.04, 11 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid is sourced from PubChem (CID 11377535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).