2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid

C32H58N10O10 — CID 127045001

IUPAC2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](CO)NC1=O
InChIInChI=1S/C32H58N10O10/c1-18(2)14-23-30(50)37-19(17-43)15-25(44)38-20(8-3-5-11-33)27(47)42-24(16-26(45)46)31(51)40-21(9-4-6-12-34)28(48)39-22(29(49)41-23)10-7-13-36-32(35)52/h18-24,43H,3-17,33-34H2,1-2H3,(H,37,50)(H,38,44)(H,39,48)(H,40,51)(H,41,49)(H,42,47)(H,45,46)(H3,35,36,52)/t19-,20+,21+,22+,23+,24+/m1/s1
InChIKeyBHGCMOZGMXWXQJ-CKOZHMEPSA-N
MW742.88 g/mol
LogP-3.48
Rot. Bonds17

About 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid

2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid (PubChem CID 127045001) has the molecular formula C32H58N10O10 and a molecular weight of 742.88 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid
PubChem CID127045001
Molecular FormulaC32H58N10O10
Molecular Weight742.88 g/mol
Exact Mass742.43
IUPAC Name2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](CO)NC1=O
InChIInChI=1S/C32H58N10O10/c1-18(2)14-23-30(50)37-19(17-43)15-25(44)38-20(8-3-5-11-33)27(47)42-24(16-26(45)46)31(51)40-21(9-4-6-12-34)28(48)39-22(29(49)41-23)10-7-13-36-32(35)52/h18-24,43H,3-17,33-34H2,1-2H3,(H,37,50)(H,38,44)(H,39,48)(H,40,51)(H,41,49)(H,42,47)(H,45,46)(H3,35,36,52)/t19-,20+,21+,22+,23+,24+/m1/s1
InChIKeyBHGCMOZGMXWXQJ-CKOZHMEPSA-N
XLogP-3.48
TPSA339.29 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 5-3.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 139700048
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
(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10530284
2-[(2S,5S,8S,11S,14S)-2,8-bis(4-aminobutyl)-11-[3-[[amino(nitramido)methylidene]amino]propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid
CID 127044845
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
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
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019041
3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 139584283
3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 14732369
2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide
CID 177167010
2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3,12-bis[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
CID 162881171
2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 129274056

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid?
The IUPAC name of 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid (CID 127045001) is 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](CO)NC1=O.
What is the InChIKey of 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid?
The InChIKey is BHGCMOZGMXWXQJ-CKOZHMEPSA-N. The full InChI is InChI=1S/C32H58N10O10/c1-18(2)14-23-30(50)37-19(17-43)15-25(44)38-20(8-3-5-11-33)27(47)42-24(16-26(45)46)31(51)40-21(9-4-6-12-34)28(48)39-22(29(49)41-23)10-7-13-36-32(35)52/h18-24,43H,3-17,33-34H2,1-2H3,(H,37,50)(H,38,44)(H,39,48)(H,40,51)(H,41,49)(H,42,47)(H,45,46)(H3,35,36,52)/t19-,20+,21+,22+,23+,24+/m1/s1.
What are the key properties of 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid?
2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid has a molecular weight of 742.88 g/mol, XLogP of -3.48, 17 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,8S,11S,14S,17R)-2,8-bis(4-aminobutyl)-11-[3-(carbamoylamino)propyl]-17-(hydroxymethyl)-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]acetic acid is sourced from PubChem (CID 127045001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).