(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide

C69H122N24O12 — CID 155543021

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide (PubChem CID 155543021) has the molecular formula C69H122N24O12 and a molecular weight of 1479.89 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide
• PubChem CID: 155543021
• Molecular Formula: C69H122N24O12
• Molecular Weight: 1479.89 g/mol
• Exact Mass: 1478.97
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C69H122N24O12/c1-14-38(11)53(65(104)89-49(32-41-33-82-43-22-17-16-21-42(41)43)60(99)85-45(24-19-29-80-68(75)76)57(96)84-44(55(72)94)23-18-28-79-67(73)74)92-59(98)46(25-20-30-81-69(77)78)87-64(103)52(37(9)10)90-56(95)40(13)83-63(102)51(36(7)8)91-66(105)54(39(12)15-2)93-61(100)48(31-34(3)4)88-58(97)47(26-27-70)86-62(101)50(71)35(5)6/h16-17,21-22,33-40,44-54,82H,14-15,18-20,23-32,70-71H2,1-13H3,(H2,72,94)(H,83,102)(H,84,96)(H,85,99)(H,86,101)(H,87,103)(H,88,97)(H,89,104)(H,90,95)(H,91,105)(H,92,98)(H,93,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t38-,39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: AYJYSZWFVYVNRO-VDFZVLCFSA-N
• XLogP: -3.51
• TPSA: 624.22 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.89
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	17

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,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide (CID 155543021) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide?

The InChIKey is AYJYSZWFVYVNRO-VDFZVLCFSA-N. The full InChI is InChI=1S/C69H122N24O12/c1-14-38(11)53(65(104)89-49(32-41-33-82-43-22-17-16-21-42(41)43)60(99)85-45(24-19-29-80-68(75)76)57(96)84-44(55(72)94)23-18-28-79-67(73)74)92-59(98)46(25-20-30-81-69(77)78)87-64(103)52(37(9)10)90-56(95)40(13)83-63(102)51(36(7)8)91-66(105)54(39(12)15-2)93-61(100)48(31-34(3)4)88-58(97)47(26-27-70)86-62(101)50(71)35(5)6/h16-17,21-22,33-40,44-54,82H,14-15,18-20,23-32,70-71H2,1-13H3,(H2,72,94)(H,83,102)(H,84,96)(H,85,99)(H,86,101)(H,87,103)(H,88,97)(H,89,104)(H,90,95)(H,91,105)(H,92,98)(H,93,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t38-,39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide has a molecular weight of 1479.89 g/mol, XLogP of -3.51, 48 rotatable bonds, 21 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 155543021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).