2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid

C71H100ClN19O18S2 — CID 58877406

About 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid

2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid (PubChem CID 58877406) has the molecular formula C71H100ClN19O18S2 and a molecular weight of 1607.28 g/mol. Its IUPAC name is 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid
• PubChem CID: 58877406
• Molecular Formula: C71H100ClN19O18S2
• Molecular Weight: 1607.28 g/mol
• Exact Mass: 1605.66
• IUPAC Name: 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid
• SMILES: CCC(C)[C@H](NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N2CC(O)CC2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)NCCN
• InChI: InChI=1S/C71H100ClN19O18S2/c1-8-38(6)60(70(108)87-46(18-36(2)3)61(99)78-30-58(96)77-29-57(95)76-17-16-73)90-67(105)51(24-43-28-75-35-80-43)84-68(106)53-32-110-111-33-54(89-65(103)50(23-42-27-74-34-79-42)83-63(101)48(81-39(7)92)21-40-12-10-9-11-13-40)71(109)91-31-44(93)25-55(91)69(107)86-49(22-41-14-15-56(94)45(72)20-41)64(102)85-52(26-59(97)98)66(104)82-47(19-37(4)5)62(100)88-53/h9-15,20,27-28,34-38,44,46-55,60,93-94H,8,16-19,21-26,29-33,73H2,1-7H3,(H,74,79)(H,75,80)(H,76,95)(H,77,96)(H,78,99)(H,81,92)(H,82,104)(H,83,101)(H,84,106)(H,85,102)(H,86,107)(H,87,108)(H,88,100)(H,89,103)(H,90,105)(H,97,98)/t38?,44?,46-,47-,48-,49-,50-,51?,52-,53-,54-,55?,60-/m0/s1
• InChIKey: WIPICWDPFBNFKJ-XOOUOBOLSA-N
• XLogP: -3.09
• TPSA: 559.75 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.28
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid?

The IUPAC name of 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid (CID 58877406) is 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid.

What is the SMILES notation for 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid?

The canonical SMILES for 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid is CCC(C)[C@H](NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N2CC(O)CC2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)NCCN.

What is the InChIKey of 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid?

The InChIKey is WIPICWDPFBNFKJ-XOOUOBOLSA-N. The full InChI is InChI=1S/C71H100ClN19O18S2/c1-8-38(6)60(70(108)87-46(18-36(2)3)61(99)78-30-58(96)77-29-57(95)76-17-16-73)90-67(105)51(24-43-28-75-35-80-43)84-68(106)53-32-110-111-33-54(89-65(103)50(23-42-27-74-34-79-42)83-63(101)48(81-39(7)92)21-40-12-10-9-11-13-40)71(109)91-31-44(93)25-55(91)69(107)86-49(22-41-14-15-56(94)45(72)20-41)64(102)85-52(26-59(97)98)66(104)82-47(19-37(4)5)62(100)88-53/h9-15,20,27-28,34-38,44,46-55,60,93-94H,8,16-19,21-26,29-33,73H2,1-7H3,(H,74,79)(H,75,80)(H,76,95)(H,77,96)(H,78,99)(H,81,92)(H,82,104)(H,83,101)(H,84,106)(H,85,102)(H,86,107)(H,87,108)(H,88,100)(H,89,103)(H,90,105)(H,97,98)/t38?,44?,46-,47-,48-,49-,50-,51?,52-,53-,54-,55?,60-/m0/s1.

What are the key properties of 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid?

2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid has a molecular weight of 1607.28 g/mol, XLogP of -3.09, 34 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid is sourced from PubChem (CID 58877406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).