(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C77H103N19O20S — CID 155537693

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155537693) has the molecular formula C77H103N19O20S and a molecular weight of 1646.85 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155537693
• Molecular Formula: C77H103N19O20S
• Molecular Weight: 1646.85 g/mol
• Exact Mass: 1645.73
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C77H103N19O20S/c1-40(97)65-75(114)96-38-57-48(47-12-6-7-13-49(47)86-57)35-59(96)74(113)88-50(20-23-60(80)99)67(106)92-58(39-117-31-26-53(85-41(2)98)69(108)87-51(70(109)94-65)21-24-61(81)100)72(111)89-54(33-42-15-18-46(19-16-42)116-30-29-79)71(110)90-55(34-43-14-17-44-10-4-5-11-45(44)32-43)73(112)95-77(3,27-8-9-28-78)76(115)93-52(22-25-64(103)104)68(107)91-56(36-62(82)101)66(105)84-37-63(83)102/h4-7,10-19,32,40,50-56,58-59,65,86,97H,8-9,20-31,33-39,78-79H2,1-3H3,(H2,80,99)(H2,81,100)(H2,82,101)(H2,83,102)(H,84,105)(H,85,98)(H,87,108)(H,88,113)(H,89,111)(H,90,110)(H,91,107)(H,92,106)(H,93,115)(H,94,109)(H,95,112)(H,103,104)/t40-,50+,51+,52+,53+,54+,55+,56+,58+,59+,65+,77+/m1/s1
• InChIKey: PJNUONUAGLSCPQ-ZDZXAIQQSA-N
• XLogP: -4.83
• TPSA: 647.36 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.85
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 155537693) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PJNUONUAGLSCPQ-ZDZXAIQQSA-N. The full InChI is InChI=1S/C77H103N19O20S/c1-40(97)65-75(114)96-38-57-48(47-12-6-7-13-49(47)86-57)35-59(96)74(113)88-50(20-23-60(80)99)67(106)92-58(39-117-31-26-53(85-41(2)98)69(108)87-51(70(109)94-65)21-24-61(81)100)72(111)89-54(33-42-15-18-46(19-16-42)116-30-29-79)71(110)90-55(34-43-14-17-44-10-4-5-11-45(44)32-43)73(112)95-77(3,27-8-9-28-78)76(115)93-52(22-25-64(103)104)68(107)91-56(36-62(82)101)66(105)84-37-63(83)102/h4-7,10-19,32,40,50-56,58-59,65,86,97H,8-9,20-31,33-39,78-79H2,1-3H3,(H2,80,99)(H2,81,100)(H2,82,101)(H2,83,102)(H,84,105)(H,85,98)(H,87,108)(H,88,113)(H,89,111)(H,90,110)(H,91,107)(H,92,106)(H,93,115)(H,94,109)(H,95,112)(H,103,104)/t40-,50+,51+,52+,53+,54+,55+,56+,58+,59+,65+,77+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1646.85 g/mol, XLogP of -4.83, 37 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,14R,17S,20S)-9-acetamido-6,17-bis(3-amino-3-oxopropyl)-3-[(1R)-1-hydroxyethyl]-2,5,8,16,19-pentaoxo-12-thia-1,4,7,15,18,29-hexazatetracyclo[18.11.0.022,30.023,28]hentriaconta-22(30),23,25,27-tetraene-14-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).