2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 59615607) has the molecular formula C51H83N17O13S3 and a molecular weight of 1238.53 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

Compound Name	2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
PubChem CID	59615607
Molecular Formula	C51H83N17O13S3
Molecular Weight	1238.53 g/mol
Exact Mass	1237.55
IUPAC Name	2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
SMILES	NCCNCC(CNCCN)CC(=O)CCCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(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/C51H83N17O13S3/c52-14-18-57-23-31(24-58-19-15-53)20-32(69)10-6-13-40(70)59-16-5-4-11-34-46(77)67-38-27-83-84-28-39(50(81)65-35(21-30-8-2-1-3-9-30)47(78)66-37(44(54)75)26-82-29-42(72)62-34)68-48(79)36(22-43(73)74)63-41(71)25-61-45(76)33(64-49(38)80)12-7-17-60-51(55)56/h1-3,8-9,31,33-39,57-58H,4-7,10-29,52-53H2,(H2,54,75)(H,59,70)(H,61,76)(H,62,72)(H,63,71)(H,64,80)(H,65,81)(H,66,78)(H,67,77)(H,68,79)(H,73,74)(H4,55,56,60)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey	VTUQAWJYAMFKEV-ZTYVOHGWSA-N
XLogP	-5.98
TPSA	499.86 Å²
H-Bond Donors	17
H-Bond Acceptors	20
Rotatable Bonds	28
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.53
LogP ≤ 5	-5.98
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

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,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 59615607) is 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is NCCNCC(CNCCN)CC(=O)CCCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(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,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is VTUQAWJYAMFKEV-ZTYVOHGWSA-N. The full InChI is InChI=1S/C51H83N17O13S3/c52-14-18-57-23-31(24-58-19-15-53)20-32(69)10-6-13-40(70)59-16-5-4-11-34-46(77)67-38-27-83-84-28-39(50(81)65-35(21-30-8-2-1-3-9-30)47(78)66-37(44(54)75)26-82-29-42(72)62-34)68-48(79)36(22-43(73)74)63-41(71)25-61-45(76)33(64-49(38)80)12-7-17-60-51(55)56/h1-3,8-9,31,33-39,57-58H,4-7,10-29,52-53H2,(H2,54,75)(H,59,70)(H,61,76)(H,62,72)(H,63,71)(H,64,80)(H,65,81)(H,66,78)(H,67,77)(H,68,79)(H,73,74)(H4,55,56,60)/t33-,34-,35-,36-,37-,38-,39-/m0/s1.

What are the key properties of 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

Where does this data come from?

All data for 2-[(1R,4S,10R,13S,16R,19S,25S)-4-[4-[[8-(2-aminoethylamino)-7-[(2-aminoethylamino)methyl]-5-oxooctanoyl]amino]butyl]-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 59615607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).