(2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide

C42H66N10O12S — CID 121325725

IUPAC(2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide
SMILESC=C1C[C@@H](C)NC(=O)[C@H](C(C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)Cc2c1ccc(O)c2CSCCN
InChIInChI=1S/C42H66N10O12S/c1-6-20(2)36(50-34(58)15-44)40(62)46-16-35(59)48-28-13-26-25(7-8-31(55)27(26)19-65-10-9-43)21(3)11-22(4)47-41(63)37(23(5)32(56)18-53)51-39(61)30-12-24(54)17-52(30)42(64)29(14-33(45)57)49-38(28)60/h7-8,20,22-24,28-30,32,36-37,53-56H,3,6,9-19,43-44H2,1-2,4-5H3,(H2,45,57)(H,46,62)(H,47,63)(H,48,59)(H,49,60)(H,50,58)(H,51,61)/t20-,22+,23?,24+,28-,29?,30-,32-,36-,37-/m0/s1
InChIKeyVCSHHHFNGXEPCQ-ZYWIMFOQSA-N
MW935.11 g/mol
LogP-4.07
Rot. Bonds17

About (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide

(2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide (PubChem CID 121325725) has the molecular formula C42H66N10O12S and a molecular weight of 935.11 g/mol. Its IUPAC name is (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide
PubChem CID121325725
Molecular FormulaC42H66N10O12S
Molecular Weight935.11 g/mol
Exact Mass934.46
IUPAC Name(2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide
SMILESC=C1C[C@@H](C)NC(=O)[C@H](C(C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)Cc2c1ccc(O)c2CSCCN
InChIInChI=1S/C42H66N10O12S/c1-6-20(2)36(50-34(58)15-44)40(62)46-16-35(59)48-28-13-26-25(7-8-31(55)27(26)19-65-10-9-43)21(3)11-22(4)47-41(63)37(23(5)32(56)18-53)51-39(61)30-12-24(54)17-52(30)42(64)29(14-33(45)57)49-38(28)60/h7-8,20,22-24,28-30,32,36-37,53-56H,3,6,9-19,43-44H2,1-2,4-5H3,(H2,45,57)(H,46,62)(H,47,63)(H,48,59)(H,49,60)(H,50,58)(H,51,61)/t20-,22+,23?,24+,28-,29?,30-,32-,36-,37-/m0/s1
InChIKeyVCSHHHFNGXEPCQ-ZYWIMFOQSA-N
XLogP-4.07
TPSA370.96 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.11
LogP ≤ 5-4.07
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide (CID 121325725) is (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide is C=C1C[C@@H](C)NC(=O)[C@H](C(C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)Cc2c1ccc(O)c2CSCCN.
What is the InChIKey of (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide?
The InChIKey is VCSHHHFNGXEPCQ-ZYWIMFOQSA-N. The full InChI is InChI=1S/C42H66N10O12S/c1-6-20(2)36(50-34(58)15-44)40(62)46-16-35(59)48-28-13-26-25(7-8-31(55)27(26)19-65-10-9-43)21(3)11-22(4)47-41(63)37(23(5)32(56)18-53)51-39(61)30-12-24(54)17-52(30)42(64)29(14-33(45)57)49-38(28)60/h7-8,20,22-24,28-30,32,36-37,53-56H,3,6,9-19,43-44H2,1-2,4-5H3,(H2,45,57)(H,46,62)(H,47,63)(H,48,59)(H,49,60)(H,50,58)(H,51,61)/t20-,22+,23?,24+,28-,29?,30-,32-,36-,37-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide?
(2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide has a molecular weight of 935.11 g/mol, XLogP of -4.07, 17 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-aminoacetyl)amino]-N-[2-[[(3S,10R,12S,15S,18R)-25-(2-aminoethylsulfanylmethyl)-6-(2-amino-2-oxoethyl)-15-[(3R)-3,4-dihydroxybutan-2-yl]-10,24-dihydroxy-18-methyl-20-methylidene-4,7,13,16-tetraoxo-5,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(21),22,24-trien-3-yl]amino]-2-oxoethyl]-3-methylpentanamide is sourced from PubChem (CID 121325725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).