(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide

C69H98N16O12S2 — CID 134420757

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide (PubChem CID 134420757) has the molecular formula C69H98N16O12S2 and a molecular weight of 1407.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide
• PubChem CID: 134420757
• Molecular Formula: C69H98N16O12S2
• Molecular Weight: 1407.78 g/mol
• Exact Mass: 1406.70
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide
• SMILES: CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCSCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NC1CC1)N(C)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC
• InChI: InChI=1S/C69H98N16O12S2/c1-8-10-21-55(84(6)68(97)56(22-11-9-2)85(7)67(96)54(35-44-39-99-57-23-15-13-18-48(44)57)79-59(88)38-77-63(92)51(73-4)34-43-37-76-49-19-14-12-17-47(43)49)65(94)81-50(20-16-30-75-69(71)72)62(91)74-31-32-98-40-60(89)80-53(33-42-24-28-46(86)29-25-42)66(95)83(5)41(3)61(90)82-52(36-58(70)87)64(93)78-45-26-27-45/h12-15,17-19,23-25,28-29,37,39,41,45,50-56,73,76,86H,8-11,16,20-22,26-27,30-36,38,40H2,1-7H3,(H2,70,87)(H,74,91)(H,77,92)(H,78,93)(H,79,88)(H,80,89)(H,81,94)(H,82,90)(H4,71,72,75)/t41-,50-,51-,52-,53-,54-,55-,56-/m0/s1
• InChIKey: XVPNWZKYYNGWON-MOOQFNHGSA-N
• XLogP: 1.70
• TPSA: 420.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.78
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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 (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide (CID 134420757) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide is CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCSCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NC1CC1)N(C)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide?

The InChIKey is XVPNWZKYYNGWON-MOOQFNHGSA-N. The full InChI is InChI=1S/C69H98N16O12S2/c1-8-10-21-55(84(6)68(97)56(22-11-9-2)85(7)67(96)54(35-44-39-99-57-23-15-13-18-48(44)57)79-59(88)38-77-63(92)51(73-4)34-43-37-76-49-19-14-12-17-47(43)49)65(94)81-50(20-16-30-75-69(71)72)62(91)74-31-32-98-40-60(89)80-53(33-42-24-28-46(86)29-25-42)66(95)83(5)41(3)61(90)82-52(36-58(70)87)64(93)78-45-26-27-45/h12-15,17-19,23-25,28-29,37,39,41,45,50-56,73,76,86H,8-11,16,20-22,26-27,30-36,38,40H2,1-7H3,(H2,70,87)(H,74,91)(H,77,92)(H,78,93)(H,79,88)(H,80,89)(H,81,94)(H,82,90)(H4,71,72,75)/t41-,50-,51-,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide has a molecular weight of 1407.78 g/mol, XLogP of 1.70, 42 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-N-cyclopropylbutanediamide is sourced from PubChem (CID 134420757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).