2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid

2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid (PubChem CID 89140870) has the molecular formula C49H77N15O17S3 and a molecular weight of 1244.44 g/mol. Its IUPAC name is 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid.

Molecular Properties

Compound Name	2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid
PubChem CID	89140870
Molecular Formula	C49H77N15O17S3
Molecular Weight	1244.44 g/mol
Exact Mass	1243.48
IUPAC Name	2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid
SMILES	NCCCC[C@@H]1NC(=O)CSC(C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChI	InChI=1S/C49H77N15O17S3/c50-11-5-4-9-31-42(72)62-34-26-83-84-27-35(63-43(73)33(22-40(69)70)59-37(66)23-57-41(71)30(60-45(34)75)10-6-12-56-49(52)53)46(76)61-32(21-29-7-2-1-3-8-29)44(74)64-48(82-28-39(68)58-31)47(77)55-14-16-79-18-20-80-19-17-78-15-13-54-38(67)25-81-24-36(51)65/h1-3,7-8,30-35,48H,4-6,9-28,50H2,(H2,51,65)(H,54,67)(H,55,77)(H,57,71)(H,58,68)(H,59,66)(H,60,75)(H,61,76)(H,62,72)(H,63,73)(H,64,74)(H,69,70)(H4,52,53,56)/t30-,31-,32-,33-,34-,35-,48?/m0/s1
InChIKey	FHGGWSOBCHQDRZ-CNGQRGDVSA-N
XLogP	-6.72
TPSA	498.73 Å²
H-Bond Donors	15
H-Bond Acceptors	21
Rotatable Bonds	29
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.44
LogP ≤ 5	-6.72
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

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,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid (CID 89140870) is 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid is NCCCC[C@@H]1NC(=O)CSC(C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid?

The InChIKey is FHGGWSOBCHQDRZ-CNGQRGDVSA-N. The full InChI is InChI=1S/C49H77N15O17S3/c50-11-5-4-9-31-42(72)62-34-26-83-84-27-35(63-43(73)33(22-40(69)70)59-37(66)23-57-41(71)30(60-45(34)75)10-6-12-56-49(52)53)46(76)61-32(21-29-7-2-1-3-8-29)44(74)64-48(82-28-39(68)58-31)47(77)55-14-16-79-18-20-80-19-17-78-15-13-54-38(67)25-81-24-36(51)65/h1-3,7-8,30-35,48H,4-6,9-28,50H2,(H2,51,65)(H,54,67)(H,55,77)(H,57,71)(H,58,68)(H,59,66)(H,60,75)(H,61,76)(H,62,72)(H,63,73)(H,64,74)(H,69,70)(H4,52,53,56)/t30-,31-,32-,33-,34-,35-,48?/m0/s1.

What are the key properties of 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid?

Where does this data come from?

All data for 2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid is sourced from PubChem (CID 89140870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).