[9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C78H102N13O18S+ — CID 163427269

About [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 163427269) has the molecular formula C78H102N13O18S+ and a molecular weight of 1541.81 g/mol. Its IUPAC name is [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 163427269
• Molecular Formula: C78H102N13O18S+
• Molecular Weight: 1541.81 g/mol
• Exact Mass: 1540.72
• IUPAC Name: [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CC[C@H](C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCCN=C(N)N)C(=O)NC(CSC1CC(=O)N(CCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c2)C1=O)C(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C78H101N13O18S/c1-11-41(5)54(34-62(96)69(42(6)93)88-74(104)49(12-2)40(3)4)75(105)86-58(35-67(98)99)61(95)31-46(38-92)73(103)85-57(29-45-37-84-56-18-14-13-17-50(45)56)60(94)30-43(16-15-25-83-78(80)81)72(102)87-59(70(79)100)39-110-65-36-66(97)91(76(65)106)27-26-82-71(101)44-19-22-51(77(107)108)55(28-44)68-52-23-20-47(89(7)8)32-63(52)109-64-33-48(90(9)10)21-24-53(64)68/h13-14,17-24,28,32-33,37,40-43,46,49,54,57-59,65,69,84,92-93H,11-12,15-16,25-27,29-31,34-36,38-39H2,1-10H3,(H12-,79,80,81,82,83,85,86,87,88,98,99,100,101,102,103,104,105,107,108)/p+1/t41-,42+,43+,46-,49-,54-,57-,58-,59?,65?,69-/m0/s1
• InChIKey: ONSLQWVTODBBLE-OUPINOHSSA-O
• XLogP: 3.10
• TPSA: 491.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.81
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 163427269) is [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CC[C@H](C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCCN=C(N)N)C(=O)NC(CSC1CC(=O)N(CCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c2)C1=O)C(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C.

What is the InChIKey of [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is ONSLQWVTODBBLE-OUPINOHSSA-O. The full InChI is InChI=1S/C78H101N13O18S/c1-11-41(5)54(34-62(96)69(42(6)93)88-74(104)49(12-2)40(3)4)75(105)86-58(35-67(98)99)61(95)31-46(38-92)73(103)85-57(29-45-37-84-56-18-14-13-17-50(45)56)60(94)30-43(16-15-25-83-78(80)81)72(102)87-59(70(79)100)39-110-65-36-66(97)91(76(65)106)27-26-82-71(101)44-19-22-51(77(107)108)55(28-44)68-52-23-20-47(89(7)8)32-63(52)109-64-33-48(90(9)10)21-24-53(64)68/h13-14,17-24,28,32-33,37,40-43,46,49,54,57-59,65,69,84,92-93H,11-12,15-16,25-27,29-31,34-36,38-39H2,1-10H3,(H12-,79,80,81,82,83,85,86,87,88,98,99,100,101,102,103,104,105,107,108)/p+1/t41-,42+,43+,46-,49-,54-,57-,58-,59?,65?,69-/m0/s1.

What are the key properties of [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1541.81 g/mol, XLogP of 3.10, 42 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[5-[2-[3-[3-amino-2-[[(2R,5S)-5-[[(2S,5S)-5-[[(2S,5S,6R)-2-[(2S)-butan-2-yl]-5-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-6-hydroxy-4-oxoheptanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 163427269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).