(2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide

About (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide

(2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide (PubChem CID 11564317) has the molecular formula C48H66N12O11S2 and a molecular weight of 1051.26 g/mol. Its IUPAC name is (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide.

Molecular Properties

Compound Name	(2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide
PubChem CID	11564317
Molecular Formula	C48H66N12O11S2
Molecular Weight	1051.26 g/mol
Exact Mass	1050.44
IUPAC Name	(2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide
SMILES	CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)N2CCN(C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](Cc1ccccc1)C2=O
InChI	InChI=1S/C48H66N12O11S2/c1-27(2)20-32(53-40(63)24-49)47(70)58-17-9-14-35(58)44(67)57-34-26-73-72-25-33(41(52)64)56-45(68)36(21-28-10-5-3-6-11-28)59-18-19-60(37(48(59)71)22-29-12-7-4-8-13-29)46(69)30(15-16-38(50)61)54-42(65)31(23-39(51)62)55-43(34)66/h3-8,10-13,27,30-37H,9,14-26,49H2,1-2H3,(H2,50,61)(H2,51,62)(H2,52,64)(H,53,63)(H,54,65)(H,55,66)(H,56,68)(H,57,67)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey	YSKRDYKGNJTSAS-MDKUUQCZSA-N
XLogP	-2.68
TPSA	361.72 Å²
H-Bond Donors	9
H-Bond Acceptors	14
Rotatable Bonds	17
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.26
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'disulphide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide?

The IUPAC name of (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide (CID 11564317) is (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide.

What is the SMILES notation for (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide?

The canonical SMILES for (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide is CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)N2CCN(C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](Cc1ccccc1)C2=O.

What is the InChIKey of (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide?

The InChIKey is YSKRDYKGNJTSAS-MDKUUQCZSA-N. The full InChI is InChI=1S/C48H66N12O11S2/c1-27(2)20-32(53-40(63)24-49)47(70)58-17-9-14-35(58)44(67)57-34-26-73-72-25-33(41(52)64)56-45(68)36(21-28-10-5-3-6-11-28)59-18-19-60(37(48(59)71)22-29-12-7-4-8-13-29)46(69)30(15-16-38(50)61)54-42(65)31(23-39(51)62)55-43(34)66/h3-8,10-13,27,30-37H,9,14-26,49H2,1-2H3,(H2,50,61)(H2,51,62)(H2,52,64)(H,53,63)(H,54,65)(H,55,66)(H,56,68)(H,57,67)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1.

What are the key properties of (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide?

Where does this data come from?

All data for (2S,5R,10R,13S,16S,19S)-10-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,11,14,17,20-pentaoxo-7,8-dithia-1,4,12,15,18-pentazabicyclo[16.2.2]docosane-5-carboxamide is sourced from PubChem (CID 11564317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).