2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid

C28H34N8O7S2 — CID 72715028

IUPAC2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid
SMILESNC(=O)[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)c2ccccc2SSC1c1ccccc1
InChIInChI=1S/C28H34N8O7S2/c29-24(40)22-23(15-7-2-1-3-8-15)45-44-19-11-5-4-9-16(19)25(41)35-17(10-6-12-32-28(30)31)26(42)33-14-20(37)34-18(13-21(38)39)27(43)36-22/h1-5,7-9,11,17-18,22-23H,6,10,12-14H2,(H2,29,40)(H,33,42)(H,34,37)(H,35,41)(H,36,43)(H,38,39)(H4,30,31,32)/t17-,18-,22-,23?/m0/s1
InChIKeyZYOJRQOWWJRGAN-XUQRFHQKSA-N
MW658.76 g/mol
LogP-0.62
Rot. Bonds8

About 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid

2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid (PubChem CID 72715028) has the molecular formula C28H34N8O7S2 and a molecular weight of 658.76 g/mol. Its IUPAC name is 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid
PubChem CID72715028
Molecular FormulaC28H34N8O7S2
Molecular Weight658.76 g/mol
Exact Mass658.20
IUPAC Name2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid
SMILESNC(=O)[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)c2ccccc2SSC1c1ccccc1
InChIInChI=1S/C28H34N8O7S2/c29-24(40)22-23(15-7-2-1-3-8-15)45-44-19-11-5-4-9-16(19)25(41)35-17(10-6-12-32-28(30)31)26(42)33-14-20(37)34-18(13-21(38)39)27(43)36-22/h1-5,7-9,11,17-18,22-23H,6,10,12-14H2,(H2,29,40)(H,33,42)(H,34,37)(H,35,41)(H,36,43)(H,38,39)(H4,30,31,32)/t17-,18-,22-,23?/m0/s1
InChIKeyZYOJRQOWWJRGAN-XUQRFHQKSA-N
XLogP-0.62
TPSA261.19 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 5-0.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid
CID 10438335
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-[(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,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
2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid
CID 67892211
CID 59873378
CID 59873378
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
2-[(2R,5S,9S)-5-benzyl-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 44628053
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
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
2-[(5S,8R,14R)-5,8-bis[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 25136802
2-[(5S,8R,14R)-5-(carboxymethyl)-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 25136799

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid?
The IUPAC name of 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid (CID 72715028) is 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid.
What is the SMILES notation for 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid?
The canonical SMILES for 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid is NC(=O)[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)c2ccccc2SSC1c1ccccc1.
What is the InChIKey of 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid?
The InChIKey is ZYOJRQOWWJRGAN-XUQRFHQKSA-N. The full InChI is InChI=1S/C28H34N8O7S2/c29-24(40)22-23(15-7-2-1-3-8-15)45-44-19-11-5-4-9-16(19)25(41)35-17(10-6-12-32-28(30)31)26(42)33-14-20(37)34-18(13-21(38)39)27(43)36-22/h1-5,7-9,11,17-18,22-23H,6,10,12-14H2,(H2,29,40)(H,33,42)(H,34,37)(H,35,41)(H,36,43)(H,38,39)(H4,30,31,32)/t17-,18-,22-,23?/m0/s1.
What are the key properties of 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid?
2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid has a molecular weight of 658.76 g/mol, XLogP of -0.62, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid is sourced from PubChem (CID 72715028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).