2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid

C24H41N9O8S3 — CID 10462216

IUPAC2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
SMILESCN1C(=O)[C@@H](NC(=O)CCS)CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIInChI=1S/C24H41N9O8S3/c1-24(2)18(19(25)38)32-20(39)12(9-17(36)37)30-16(35)10-29-21(40)14(5-4-7-28-23(26)27)33(3)22(41)13(11-43-44-24)31-15(34)6-8-42/h12-14,18,42H,4-11H2,1-3H3,(H2,25,38)(H,29,40)(H,30,35)(H,31,34)(H,32,39)(H,36,37)(H4,26,27,28)/t12-,13-,14-,18+/m0/s1
InChIKeyRMZOKVJYLVPGTC-WZTLGTBRSA-N
MW679.85 g/mol
LogP-3.11
Rot. Bonds10

About 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid

2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid (PubChem CID 10462216) has the molecular formula C24H41N9O8S3 and a molecular weight of 679.85 g/mol. Its IUPAC name is 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
PubChem CID10462216
Molecular FormulaC24H41N9O8S3
Molecular Weight679.85 g/mol
Exact Mass679.22
IUPAC Name2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
SMILESCN1C(=O)[C@@H](NC(=O)CCS)CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIInChI=1S/C24H41N9O8S3/c1-24(2)18(19(25)38)32-20(39)12(9-17(36)37)30-16(35)10-29-21(40)14(5-4-7-28-23(26)27)33(3)22(41)13(11-43-44-24)31-15(34)6-8-42/h12-14,18,42H,4-11H2,1-3H3,(H2,25,38)(H,29,40)(H,30,35)(H,31,34)(H,32,39)(H,36,37)(H4,26,27,28)/t12-,13-,14-,18+/m0/s1
InChIKeyRMZOKVJYLVPGTC-WZTLGTBRSA-N
XLogP-3.11
TPSA281.50 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 5-3.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
CID 10327459
2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid
CID 10009862
2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
CID 10258515
2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid
CID 10327741
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid
CID 142091329
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
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
2-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172635997
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 71574453
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-4-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10603456
2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
CID 161405331

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?
The IUPAC name of 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid (CID 10462216) is 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid.
What is the SMILES notation for 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?
The canonical SMILES for 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid is CN1C(=O)[C@@H](NC(=O)CCS)CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N.
What is the InChIKey of 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?
The InChIKey is RMZOKVJYLVPGTC-WZTLGTBRSA-N. The full InChI is InChI=1S/C24H41N9O8S3/c1-24(2)18(19(25)38)32-20(39)12(9-17(36)37)30-16(35)10-29-21(40)14(5-4-7-28-23(26)27)33(3)22(41)13(11-43-44-24)31-15(34)6-8-42/h12-14,18,42H,4-11H2,1-3H3,(H2,25,38)(H,29,40)(H,30,35)(H,31,34)(H,32,39)(H,36,37)(H4,26,27,28)/t12-,13-,14-,18+/m0/s1.
What are the key properties of 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?
2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid has a molecular weight of 679.85 g/mol, XLogP of -3.11, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid is sourced from PubChem (CID 10462216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).