2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C87H128N20O22S2 — CID 176842531

About 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176842531) has the molecular formula C87H128N20O22S2 and a molecular weight of 1870.23 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176842531
• Molecular Formula: C87H128N20O22S2
• Molecular Weight: 1870.23 g/mol
• Exact Mass: 1868.90
• IUPAC Name: 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)NCCCC[C@H](NC(=O)[C@@H]1CCSc2c3cccc([N+](=O)[O-])c3cn2[C@@H](CCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)CC(Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C)C(=O)N1)C(N)=O
• InChI: InChI=1S/C87H128N20O22S2/c1-54(2)91-31-11-8-19-65(78(88)117)97-84(123)68-30-43-130-86-63-18-14-23-71(107(125)126)64(63)48-106(86)72(22-10-13-33-93-81(120)70(53-131(127,128)129)96-74(110)49-102-35-37-103(50-75(111)112)39-41-105(52-77(115)116)42-40-104(38-36-102)51-76(113)114)73(109)47-61(44-57-25-28-62(108)29-26-57)80(119)99-66(20-9-12-32-92-55(3)4)82(121)100-67(21-15-34-94-87(89)90)83(122)101-69(85(124)95-56(5)79(118)98-68)46-58-24-27-59-16-6-7-17-60(59)45-58/h6-7,14,16-18,23-29,45,48,54-56,61,65-70,72,91-92,108H,8-13,15,19-22,30-44,46-47,49-53H2,1-5H3,(H2,88,117)(H,93,120)(H,95,124)(H,96,110)(H,97,123)(H,98,118)(H,99,119)(H,100,121)(H,101,122)(H,111,112)(H,113,114)(H,115,116)(H4,89,90,94)(H,127,128,129)/t56-,61?,65+,66+,67-,68+,69+,70+,72+/m1/s1
• InChIKey: GXGHPRPODSZYSD-LUFMIICRSA-N
• XLogP: 0.44
• TPSA: 628.95 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.23
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176842531) is 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)NCCCC[C@H](NC(=O)[C@@H]1CCSc2c3cccc([N+](=O)[O-])c3cn2[C@@H](CCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)CC(Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C)C(=O)N1)C(N)=O.

What is the InChIKey of 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is GXGHPRPODSZYSD-LUFMIICRSA-N. The full InChI is InChI=1S/C87H128N20O22S2/c1-54(2)91-31-11-8-19-65(78(88)117)97-84(123)68-30-43-130-86-63-18-14-23-71(107(125)126)64(63)48-106(86)72(22-10-13-33-93-81(120)70(53-131(127,128)129)96-74(110)49-102-35-37-103(50-75(111)112)39-41-105(52-77(115)116)42-40-104(38-36-102)51-76(113)114)73(109)47-61(44-57-25-28-62(108)29-26-57)80(119)99-66(20-9-12-32-92-55(3)4)82(121)100-67(21-15-34-94-87(89)90)83(122)101-69(85(124)95-56(5)79(118)98-68)46-58-24-27-59-16-6-7-17-60(59)45-58/h6-7,14,16-18,23-29,45,48,54-56,61,65-70,72,91-92,108H,8-13,15,19-22,30-44,46-47,49-53H2,1-5H3,(H2,88,117)(H,93,120)(H,95,124)(H,96,110)(H,97,123)(H,98,118)(H,99,119)(H,100,121)(H,101,122)(H,111,112)(H,113,114)(H,115,116)(H4,89,90,94)(H,127,128,129)/t56-,61?,65+,66+,67-,68+,69+,70+,72+/m1/s1.

What are the key properties of 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1870.23 g/mol, XLogP of 0.44, 41 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-1-[4-[(2S,8S,11R,14S,17R,20S)-20-[[(2S)-1-amino-1-oxo-6-(propan-2-ylamino)hexan-2-yl]carbamoyl]-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-17-methyl-14-(naphthalen-2-ylmethyl)-29-nitro-3,6,9,12,15,18-hexaoxo-8-[4-(propan-2-ylamino)butyl]-23-thia-1,7,10,13,16,19-hexazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-2-yl]butylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176842531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).