(2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide (PubChem CID 121327598) has the molecular formula C52H78N12O16S2 and a molecular weight of 1191.40 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide.

Molecular Properties

Compound Name	(2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide
PubChem CID	121327598
Molecular Formula	C52H78N12O16S2
Molecular Weight	1191.40 g/mol
Exact Mass	1190.51
IUPAC Name	(2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide
SMILES	CCC(C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@H]1CS(=O)c2[nH]c3c(CSCCNC(=O)CCCCCNC(=O)/C=C\C=O)c(O)ccc3c2C[C@@H](C)NC(=O)C([C@@H](C)C(O)CO)NC(=O)[C@@H]2CC(O)CN2C(=O)C(CC(N)=O)NC1=O
InChI	InChI=1S/C52H78N12O16S2/c1-5-27(2)44(61-42(73)21-53)49(77)57-22-43(74)59-35-26-82(80)51-32(31-12-13-37(68)33(46(31)63-51)25-81-17-15-56-40(71)10-7-6-8-14-55-41(72)11-9-16-65)18-28(3)58-50(78)45(29(4)38(69)24-66)62-48(76)36-19-30(67)23-64(36)52(79)34(20-39(54)70)60-47(35)75/h9,11-13,16,27-30,34-36,38,44-45,63,66-69H,5-8,10,14-15,17-26,53H2,1-4H3,(H2,54,70)(H,55,72)(H,56,71)(H,57,77)(H,58,78)(H,59,74)(H,60,75)(H,61,73)(H,62,76)/b11-9-/t27?,28-,29+,30?,34?,35+,36+,38?,44+,45?,82?/m1/s1
InChIKey	LTZBGHHCXFOQDW-AHTZAOBWSA-N
XLogP	-4.29
TPSA	453.07 Å²
H-Bond Donors	15
H-Bond Acceptors	18
Rotatable Bonds	26
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.40
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide?

The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide (CID 121327598) is (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide.

What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide?

The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide is CCC(C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@H]1CS(=O)c2[nH]c3c(CSCCNC(=O)CCCCCNC(=O)/C=C\C=O)c(O)ccc3c2C[C@@H](C)NC(=O)C([C@@H](C)C(O)CO)NC(=O)[C@@H]2CC(O)CN2C(=O)C(CC(N)=O)NC1=O.

What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide?

The InChIKey is LTZBGHHCXFOQDW-AHTZAOBWSA-N. The full InChI is InChI=1S/C52H78N12O16S2/c1-5-27(2)44(61-42(73)21-53)49(77)57-22-43(74)59-35-26-82(80)51-32(31-12-13-37(68)33(46(31)63-51)25-81-17-15-56-40(71)10-7-6-8-14-55-41(72)11-9-16-65)18-28(3)58-50(78)45(29(4)38(69)24-66)62-48(76)36-19-30(67)23-64(36)52(79)34(20-39(54)70)60-47(35)75/h9,11-13,16,27-30,34-36,38,44-45,63,66-69H,5-8,10,14-15,17-26,53H2,1-4H3,(H2,54,70)(H,55,72)(H,56,71)(H,57,77)(H,58,78)(H,59,74)(H,60,75)(H,61,73)(H,62,76)/b11-9-/t27?,28-,29+,30?,34?,35+,36+,38?,44+,45?,82?/m1/s1.

What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide?

Where does this data come from?

All data for (2S)-2-[(2-aminoacetyl)amino]-N-[2-[[(4R,13S,19R)-7-(2-amino-2-oxoethyl)-16-[(2R)-3,4-dihydroxybutan-2-yl]-11,25-dihydroxy-19-methyl-2,5,8,14,17-pentaoxo-26-[2-[6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylsulfanylmethyl]-2λ4-thia-6,9,15,18,28-pentazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),22(27),23,25-tetraen-4-yl]amino]-2-oxoethyl]-3-methylpentanamide is sourced from PubChem (CID 121327598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).