(2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide

C46H68N18O11S4 — CID 171351477

About (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide (PubChem CID 171351477) has the molecular formula C46H68N18O11S4 and a molecular weight of 1177.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide
• PubChem CID: 171351477
• Molecular Formula: C46H68N18O11S4
• Molecular Weight: 1177.43 g/mol
• Exact Mass: 1176.42
• IUPAC Name: (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
• InChI: InChI=1S/C46H68N18O11S4/c47-25(17-35(49)66)37(68)62-31-19-78-79-20-32(64-44(31)75)42(73)58-27(11-5-15-56-46(53)54)38(69)57-26(10-4-14-55-45(51)52)39(70)59-28(12-13-34(48)65)40(71)60-29(16-23-8-3-7-22-6-1-2-9-24(22)23)41(72)63-33-21-77-76-18-30(36(50)67)61-43(33)74/h1-3,6-9,25-33H,4-5,10-21,47H2,(H2,48,65)(H2,49,66)(H2,50,67)(H,57,69)(H,58,73)(H,59,70)(H,60,71)(H,61,74)(H,62,68)(H,63,72)(H,64,75)(H4,51,52,55)(H4,53,54,56)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: MJISMTMRAZMGOR-MBZPSOJASA-N
• XLogP: -5.89
• TPSA: 516.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.43
LogP ≤ 5	-5.89
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide (CID 171351477) is (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide is NC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide?

The InChIKey is MJISMTMRAZMGOR-MBZPSOJASA-N. The full InChI is InChI=1S/C46H68N18O11S4/c47-25(17-35(49)66)37(68)62-31-19-78-79-20-32(64-44(31)75)42(73)58-27(11-5-15-56-46(53)54)38(69)57-26(10-4-14-55-45(51)52)39(70)59-28(12-13-34(48)65)40(71)60-29(16-23-8-3-7-22-6-1-2-9-24(22)23)41(72)63-33-21-77-76-18-30(36(50)67)61-43(33)74/h1-3,6-9,25-33H,4-5,10-21,47H2,(H2,48,65)(H2,49,66)(H2,50,67)(H,57,69)(H,58,73)(H,59,70)(H,60,71)(H,61,74)(H,62,68)(H,63,72)(H,64,75)(H4,51,52,55)(H4,53,54,56)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide has a molecular weight of 1177.43 g/mol, XLogP of -5.89, 28 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide is sourced from PubChem (CID 171351477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).