2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid

C45H74N16O15S4 — CID 71578362

IUPAC2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2
InChIInChI=1S/C45H74N16O15S4/c1-5-21(4)34-42(74)51-14-31(64)52-25(35(47)67)16-77-79-18-27-39(71)56-24(15-62)37(69)55-23(12-32(65)66)44(76)61-11-7-9-29(61)41(73)54-22(8-6-10-50-45(48)49)36(68)57-28(40(72)59-33(20(2)3)43(75)60-34)19-80-78-17-26(38(70)58-27)53-30(63)13-46/h20-29,33-34,62H,5-19,46H2,1-4H3,(H2,47,67)(H,51,74)(H,52,64)(H,53,63)(H,54,73)(H,55,69)(H,56,71)(H,57,68)(H,58,70)(H,59,72)(H,60,75)(H,65,66)(H4,48,49,50)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,33-,34-/m0/s1
InChIKeyDVPQONLEYXYNIR-JJLBWZKPSA-N
MW1207.45 g/mol
LogP-7.09
Rot. Bonds13

About 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid

2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid (PubChem CID 71578362) has the molecular formula C45H74N16O15S4 and a molecular weight of 1207.45 g/mol. Its IUPAC name is 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid
PubChem CID71578362
Molecular FormulaC45H74N16O15S4
Molecular Weight1207.45 g/mol
Exact Mass1206.44
IUPAC Name2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2
InChIInChI=1S/C45H74N16O15S4/c1-5-21(4)34-42(74)51-14-31(64)52-25(35(47)67)16-77-79-18-27-39(71)56-24(15-62)37(69)55-23(12-32(65)66)44(76)61-11-7-9-29(61)41(73)54-22(8-6-10-50-45(48)49)36(68)57-28(40(72)59-33(20(2)3)43(75)60-34)19-80-78-17-26(38(70)58-27)53-30(63)13-46/h20-29,33-34,62H,5-19,46H2,1-4H3,(H2,47,67)(H,51,74)(H,52,64)(H,53,63)(H,54,73)(H,55,69)(H,56,71)(H,57,68)(H,58,70)(H,59,72)(H,60,75)(H,65,66)(H4,48,49,50)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,33-,34-/m0/s1
InChIKeyDVPQONLEYXYNIR-JJLBWZKPSA-N
XLogP-7.09
TPSA502.35 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.45
LogP ≤ 5-7.09
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

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'}

Analyze 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid?
The IUPAC name of 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid (CID 71578362) is 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid.
What is the SMILES notation for 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid?
The canonical SMILES for 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2.
What is the InChIKey of 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid?
The InChIKey is DVPQONLEYXYNIR-JJLBWZKPSA-N. The full InChI is InChI=1S/C45H74N16O15S4/c1-5-21(4)34-42(74)51-14-31(64)52-25(35(47)67)16-77-79-18-27-39(71)56-24(15-62)37(69)55-23(12-32(65)66)44(76)61-11-7-9-29(61)41(73)54-22(8-6-10-50-45(48)49)36(68)57-28(40(72)59-33(20(2)3)43(75)60-34)19-80-78-17-26(38(70)58-27)53-30(63)13-46/h20-29,33-34,62H,5-19,46H2,1-4H3,(H2,47,67)(H,51,74)(H,52,64)(H,53,63)(H,54,73)(H,55,69)(H,56,71)(H,57,68)(H,58,70)(H,59,72)(H,60,75)(H,65,66)(H4,48,49,50)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,33-,34-/m0/s1.
What are the key properties of 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid?
2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid has a molecular weight of 1207.45 g/mol, XLogP of -7.09, 13 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid is sourced from PubChem (CID 71578362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).