(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C66H105N21O19 — CID 175882350

About (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 175882350) has the molecular formula C66H105N21O19 and a molecular weight of 1496.69 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 175882350
• Molecular Formula: C66H105N21O19
• Molecular Weight: 1496.69 g/mol
• Exact Mass: 1495.79
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C66H105N21O19/c1-35(2)51(58(99)79-40(34-88)60(101)84-27-8-17-43(84)57(98)78-39(31-50(91)92)59(100)83-26-7-16-42(83)55(96)76-37(13-4-22-72-65(68)69)52(93)75-36(3)64(105)106)80-53(94)38(14-5-23-73-66(70)71)77-56(97)44-18-9-29-86(44)61(102)46-20-11-25-82(46)49(90)33-74-54(95)41-15-6-28-85(41)63(104)47-21-12-30-87(47)62(103)45-19-10-24-81(45)48(89)32-67/h35-47,51,88H,4-34,67H2,1-3H3,(H,74,95)(H,75,93)(H,76,96)(H,77,97)(H,78,98)(H,79,99)(H,80,94)(H,91,92)(H,105,106)(H4,68,69,72)(H4,70,71,73)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
• InChIKey: VRTKXHHSCLJKKW-YGDKVJGMSA-N
• XLogP: -7.76
• TPSA: 595.52 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1496.69
LogP ≤ 5	-7.76
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

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 (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 175882350) is (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is VRTKXHHSCLJKKW-YGDKVJGMSA-N. The full InChI is InChI=1S/C66H105N21O19/c1-35(2)51(58(99)79-40(34-88)60(101)84-27-8-17-43(84)57(98)78-39(31-50(91)92)59(100)83-26-7-16-42(83)55(96)76-37(13-4-22-72-65(68)69)52(93)75-36(3)64(105)106)80-53(94)38(14-5-23-73-66(70)71)77-56(97)44-18-9-29-86(44)61(102)46-20-11-25-82(46)49(90)33-74-54(95)41-15-6-28-85(41)63(104)47-21-12-30-87(47)62(103)45-19-10-24-81(45)48(89)32-67/h35-47,51,88H,4-34,67H2,1-3H3,(H,74,95)(H,75,93)(H,76,96)(H,77,97)(H,78,98)(H,79,99)(H,80,94)(H,91,92)(H,105,106)(H4,68,69,72)(H4,70,71,73)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 1496.69 g/mol, XLogP of -7.76, 34 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 175882350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).