2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid

C62H95N17O17S3 — CID 134134416

About 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid

2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid (PubChem CID 134134416) has the molecular formula C62H95N17O17S3 and a molecular weight of 1446.74 g/mol. Its IUPAC name is 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid
• PubChem CID: 134134416
• Molecular Formula: C62H95N17O17S3
• Molecular Weight: 1446.74 g/mol
• Exact Mass: 1445.63
• IUPAC Name: 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2
• InChI: InChI=1S/C62H95N17O17S3/c1-31(2)19-39-59(94)79-18-8-12-46(79)61(96)78-17-7-11-45(78)57(92)74-41(51(86)68-23-48(83)84)28-97-25-34-20-35-22-36(21-34)27-99-30-43(60(95)77-16-6-10-44(77)56(91)70-38(53(88)71-39)13-14-47(64)82)75-52(87)37(9-5-15-67-62(65)66)69-54(89)40(24-80)72-58(93)49(33(4)81)76-55(90)42(29-98-26-35)73-50(85)32(3)63/h20-22,31-33,37-46,49,80-81H,5-19,23-30,63H2,1-4H3,(H2,64,82)(H,68,86)(H,69,89)(H,70,91)(H,71,88)(H,72,93)(H,73,85)(H,74,92)(H,75,87)(H,76,90)(H,83,84)(H4,65,66,67)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1
• InChIKey: RJCUJENDOZFMBX-XWLKPARHSA-N
• XLogP: -5.45
• TPSA: 534.10 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.74
LogP ≤ 5	-5.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid (CID 134134416) is 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2.

What is the InChIKey of 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid?

The InChIKey is RJCUJENDOZFMBX-XWLKPARHSA-N. The full InChI is InChI=1S/C62H95N17O17S3/c1-31(2)19-39-59(94)79-18-8-12-46(79)61(96)78-17-7-11-45(78)57(92)74-41(51(86)68-23-48(83)84)28-97-25-34-20-35-22-36(21-34)27-99-30-43(60(95)77-16-6-10-44(77)56(91)70-38(53(88)71-39)13-14-47(64)82)75-52(87)37(9-5-15-67-62(65)66)69-54(89)40(24-80)72-58(93)49(33(4)81)76-55(90)42(29-98-26-35)73-50(85)32(3)63/h20-22,31-33,37-46,49,80-81H,5-19,23-30,63H2,1-4H3,(H2,64,82)(H,68,86)(H,69,89)(H,70,91)(H,71,88)(H,72,93)(H,73,85)(H,74,92)(H,75,87)(H,76,90)(H,83,84)(H4,65,66,67)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1.

What are the key properties of 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid?

2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid has a molecular weight of 1446.74 g/mol, XLogP of -5.45, 16 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,7S,10S,13S,19S,25S,28R,40R,43S,46S,49S)-10-(3-amino-3-oxopropyl)-40-[[(2S)-2-aminopropanoyl]amino]-49-[3-(diaminomethylideneamino)propyl]-43-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-13-(2-methylpropyl)-2,8,11,14,20,26,41,44,47,50-decaoxo-30,38,53-trithia-3,9,12,15,21,27,42,45,48,51-decazahexacyclo[32.17.3.132,36.03,7.015,19.021,25]pentapentaconta-32,34,36(55)-triene-28-carbonyl]amino]acetic acid is sourced from PubChem (CID 134134416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).