2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

C25H36N10O7S — CID 71765789

IUPAC2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
SMILESNC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)C(c2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIInChI=1S/C25H36N10O7S/c26-17(36)9-15-21(39)30-10-18(37)32-14(7-4-8-29-25(27)28)22(40)35-20(13-5-2-1-3-6-13)24(42)31-11-19(38)33-16(12-43)23(41)34-15/h1-3,5-6,14-16,20,43H,4,7-12H2,(H2,26,36)(H,30,39)(H,31,42)(H,32,37)(H,33,38)(H,34,41)(H,35,40)(H4,27,28,29)/t14-,15-,16-,20?/m0/s1
InChIKeyQPWYSBAPPJRFPH-TVISWJTBSA-N
MW620.69 g/mol
LogP-4.60
Rot. Bonds8

About 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide (PubChem CID 71765789) has the molecular formula C25H36N10O7S and a molecular weight of 620.69 g/mol. Its IUPAC name is 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
PubChem CID71765789
Molecular FormulaC25H36N10O7S
Molecular Weight620.69 g/mol
Exact Mass620.25
IUPAC Name2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
SMILESNC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)C(c2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIInChI=1S/C25H36N10O7S/c26-17(36)9-15-21(39)30-10-18(37)32-14(7-4-8-29-25(27)28)22(40)35-20(13-5-2-1-3-6-13)24(42)31-11-19(38)33-16(12-43)23(41)34-15/h1-3,5-6,14-16,20,43H,4,7-12H2,(H2,26,36)(H,30,39)(H,31,42)(H,32,37)(H,33,38)(H,34,41)(H,35,40)(H4,27,28,29)/t14-,15-,16-,20?/m0/s1
InChIKeyQPWYSBAPPJRFPH-TVISWJTBSA-N
XLogP-4.60
TPSA282.09 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 5-4.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
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
CID 11178569
(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
CID 71767680
(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
CID 50907044
2-[(2S,8S,11R,14S,17S,23R,26S,29R,32S,38S,41R,44R)-8,38-bis[3-(diaminomethylideneamino)propyl]-17-(hydroxymethyl)-26,32-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-14-propan-2-yl-11,23,29,41,44-pentakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecazacyclopentatetracont-2-yl]acetamide
CID 122371954
2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 102015235
3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
CID 10874810
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
CID 59873378
CID 59873378
2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
CID 88918670
2-[(3S,6S,12S,18S)-3-benzyl-12-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]acetic acid
CID 134826470

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?
The IUPAC name of 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide (CID 71765789) is 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide.
What is the SMILES notation for 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?
The canonical SMILES for 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide is NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)C(c2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O.
What is the InChIKey of 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?
The InChIKey is QPWYSBAPPJRFPH-TVISWJTBSA-N. The full InChI is InChI=1S/C25H36N10O7S/c26-17(36)9-15-21(39)30-10-18(37)32-14(7-4-8-29-25(27)28)22(40)35-20(13-5-2-1-3-6-13)24(42)31-11-19(38)33-16(12-43)23(41)34-15/h1-3,5-6,14-16,20,43H,4,7-12H2,(H2,26,36)(H,30,39)(H,31,42)(H,32,37)(H,33,38)(H,34,41)(H,35,40)(H4,27,28,29)/t14-,15-,16-,20?/m0/s1.
What are the key properties of 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?
2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide has a molecular weight of 620.69 g/mol, XLogP of -4.60, 8 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide is sourced from PubChem (CID 71765789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).